3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 369250
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C23H29N5O/c1-27-21-7-3-2-6-20(21)26-22(27)17-28-13-10-18(11-14-28)8-9-23(29)25-16-19-5-4-12-24-15-19/h2-7,12,15,18H,8-11,13-14,16-17H2,1H3,(H,25,29)
• InChIKey: OJNCWBPRXBJBHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.30772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28847757
• LogD (pH = 7.4): 1.5260148
• Log P: 2.1275582
• 摩尔折射率: 114.4675 cm^3
• 极化性: 45.54129 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.94
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7