3-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 403159
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C24H28N4O2/c1-27-21-7-3-2-6-20(21)15-22(27)24(30)28-13-10-18(11-14-28)8-9-23(29)26-17-19-5-4-12-25-16-19/h2-7,12,15-16,18H,8-11,13-14,17H2,1H3,(H,26,29)
• InChIKey: DYXBVCDRUJCLLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.15151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.070953
• LogD (pH = 7.4): 2.1424787
• Log P: 2.1434925
• 摩尔折射率: 117.5231 cm^3
• 极化性: 45.883595 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -5.6
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6