2-(1H-1,3-benzodiazol-2-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]acetamide

• ChemBase编号: 685385
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(Cc1nc2c([nH]1)cccc2)NC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C20H23N5O/c26-20(11-19-23-17-7-1-2-8-18(17)24-19)22-16-6-4-10-25(14-16)13-15-5-3-9-21-12-15/h1-3,5,7-9,12,16H,4,6,10-11,13-14H2,(H,22,26)(H,23,24)
• InChIKey: AJIJRBKPJJMNAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]acetamide
• 别名: 2-(1H-benzimidazol-2-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.625422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47462246
• LogD (pH = 7.4): 1.3007385
• Log P: 1.6825404
• 摩尔折射率: 100.1582 cm^3
• 极化性: 40.088867 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -1.28
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5