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N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2-phenylethyl)piperidin-3-amine
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ChemBase ID:
398835
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Molecular Formular:
C18H26N4
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Molecular Mass:
298.42584
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Monoisotopic Mass:
298.21574685
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SMILES and InChIs
SMILES:
n1c([nH]cc1)CN(C1CN(CCc2ccccc2)CCC1)C
Canonical SMILES:
CN(C1CCCN(C1)CCc1ccccc1)Cc1ncc[nH]1
InChI:
InChI=1S/C18H26N4/c1-21(15-18-19-10-11-20-18)17-8-5-12-22(14-17)13-9-16-6-3-2-4-7-16/h2-4,6-7,10-11,17H,5,8-9,12-15H2,1H3,(H,19,20)
InChIKey:
FCWDODNSRRTYAU-UHFFFAOYSA-N
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Cite this record
CBID:398835 http://www.chembase.cn/molecule-398835.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2-phenylethyl)piperidin-3-amine
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IUPAC Traditional name
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N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2-phenylethyl)piperidin-3-amine
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Synonyms
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N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2-phenylethyl)-3-piperidinamine
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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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12.618684
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-1.4610673
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LogD (pH = 7.4)
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0.46987173
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Log P
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2.3666823
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Molar Refractivity
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91.4804 cm3
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Polarizability
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35.587643 Å3
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Polar Surface Area
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35.16 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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2.79
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LOG S
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-1.87
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Polar Surface Area
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35.16 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent