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

• ChemBase编号: 781842
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(CCC(=O)Nc2cnccc2)CC1
• Canonical SMILES: O=C(Nc1cccnc1)CCN1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H25N5O/c1-15-4-2-6-18-20(15)25-21(24-18)16-7-11-26(12-8-16)13-9-19(27)23-17-5-3-10-22-14-17/h2-6,10,14,16H,7-9,11-13H2,1H3,(H,23,27)(H,24,25)
• InChIKey: VSEAZKBLCHBCCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.458161
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5134498
• LogD (pH = 7.4): 0.6455731
• Log P: 2.3142414
• 摩尔折射率: 107.0811 cm^3
• 极化性: 41.766624 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: 3.0
• LOG S: -4.41
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5