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N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide
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ChemBase ID:
341688
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Molecular Formular:
C21H29N3OS
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Molecular Mass:
371.53946
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Monoisotopic Mass:
371.20313356
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SMILES and InChIs
SMILES:
n1c(c(sc1CCC)CNC(=O)CN1CCC(CC1)c1ccccc1)C
Canonical SMILES:
CCCc1nc(c(s1)CNC(=O)CN1CCC(CC1)c1ccccc1)C
InChI:
InChI=1S/C21H29N3OS/c1-3-7-21-23-16(2)19(26-21)14-22-20(25)15-24-12-10-18(11-13-24)17-8-5-4-6-9-17/h4-6,8-9,18H,3,7,10-15H2,1-2H3,(H,22,25)
InChIKey:
PRQSHYALHLZLGD-UHFFFAOYSA-N
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Cite this record
CBID:341688 http://www.chembase.cn/molecule-341688.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide
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IUPAC Traditional name
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N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide
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Synonyms
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N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(4-phenyl-1-piperidinyl)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)
Molar Refractivity
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107.4424 cm3
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Polarizability
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41.55625 Å3
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Polar Surface Area
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45.23 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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Acid pKa
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14.322091
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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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1.5379378
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LogD (pH = 7.4)
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3.0462074
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Log P
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3.27132
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Polar Surface Area
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45.23 Å2
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Rotatable Bonds
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7
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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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3.72
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LOG S
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-5.09
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent