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2-[2-methyl-3-({[1-(3-phenylpropyl)piperidin-3-yl]amino}methyl)-1H-indol-1-yl]acetamide
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ChemBase ID:
323556
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Molecular Formular:
C26H34N4O
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Molecular Mass:
418.57436
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Monoisotopic Mass:
418.27326173
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SMILES and InChIs
SMILES:
n1(c(c(c2c1cccc2)CNC1CN(CCCc2ccccc2)CCC1)C)CC(=O)N
Canonical SMILES:
NC(=O)Cn1c(C)c(c2c1cccc2)CNC1CCCN(C1)CCCc1ccccc1
InChI:
InChI=1S/C26H34N4O/c1-20-24(23-13-5-6-14-25(23)30(20)19-26(27)31)17-28-22-12-8-16-29(18-22)15-7-11-21-9-3-2-4-10-21/h2-6,9-10,13-14,22,28H,7-8,11-12,15-19H2,1H3,(H2,27,31)
InChIKey:
GPMSHUJIWCEFST-UHFFFAOYSA-N
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Cite this record
CBID:323556 http://www.chembase.cn/molecule-323556.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[2-methyl-3-({[1-(3-phenylpropyl)piperidin-3-yl]amino}methyl)-1H-indol-1-yl]acetamide
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IUPAC Traditional name
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2-[2-methyl-3-({[1-(3-phenylpropyl)piperidin-3-yl]amino}methyl)indol-1-yl]acetamide
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Synonyms
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2-[2-methyl-3-({[1-(3-phenylpropyl)-3-piperidinyl]amino}methyl)-1H-indol-1-yl]acetamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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16.23493
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.013380101
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LogD (pH = 7.4)
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1.2745398
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Log P
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3.6665468
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Molar Refractivity
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127.5446 cm3
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Polarizability
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50.675186 Å3
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Polar Surface Area
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63.29 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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4.36
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LOG S
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-3.41
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Polar Surface Area
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63.29 Å2
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Rotatable Bonds
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9
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent