2-chloro-N-({1-[2-(1H-imidazol-4-yl)acetyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 764176
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: C(=O)(N1CC(CNC(=O)c2c(Cl)cccc2)CCC1)Cc1nc[nH]c1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccccc1Cl)Cc1nc[nH]c1
• InChI: InChI=1S/C18H21ClN4O2/c19-16-6-2-1-5-15(16)18(25)21-9-13-4-3-7-23(11-13)17(24)8-14-10-20-12-22-14/h1-2,5-6,10,12-13H,3-4,7-9,11H2,(H,20,22)(H,21,25)
• InChIKey: NZYFAEXJOJDVKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-({1-[2-(1H-imidazol-4-yl)acetyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 2-chloro-N-({1-[2-(1H-imidazol-4-yl)acetyl]piperidin-3-yl}methyl)benzamide
• 别名: 2-chloro-N-{[1-(1H-imidazol-4-ylacetyl)piperidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.903157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7923721
• LogD (pH = 7.4): 1.4723953
• Log P: 1.509185
• 摩尔折射率: 96.5841 cm^3
• 极化性: 36.701557 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.34
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5