N-(1H-indol-4-ylmethyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 375630
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: N1(CC(C(=O)NCc2c3c([nH]cc3)ccc2)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C23H34N4O/c1-17(2)26-13-9-20(10-14-26)27-12-4-6-19(16-27)23(28)25-15-18-5-3-7-22-21(18)8-11-24-22/h3,5,7-8,11,17,19-20,24H,4,6,9-10,12-16H2,1-2H3,(H,25,28)
• InChIKey: KBJBNRSDGRQODF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-4-ylmethyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(1H-indol-4-ylmethyl)-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-(1H-indol-4-ylmethyl)-1'-isopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.647043
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.1044886
• LogD (pH = 7.4): -0.65952575
• Log P: 2.4593453
• 摩尔折射率: 115.2525 cm^3
• 极化性: 46.003147 Å^3
• 极化表面积: 51.37 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: 2.83
• LOG S: -3.13
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 4