N-[3-(1H-indol-2-yl)phenyl]-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide

• ChemBase编号: 547775
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CCN(C(=O)C3(CC3)C)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1(C)CC1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H27N3O2/c1-25(11-12-25)24(30)28-13-9-17(10-14-28)23(29)26-20-7-4-6-18(15-20)22-16-19-5-2-3-8-21(19)27-22/h2-8,15-17,27H,9-14H2,1H3,(H,26,29)
• InChIKey: QCKOIGMUOQVEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indol-2-yl)phenyl]-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(1H-indol-2-yl)phenyl]-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide
• 别名: N-[3-(1H-indol-2-yl)phenyl]-1-[(1-methylcyclopropyl)carbonyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.810924
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9262745
• LogD (pH = 7.4): 3.9262753
• Log P: 3.9262753
• 摩尔折射率: 118.9189 cm^3
• 极化性: 47.734028 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.78
• LOG S: -6.13
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4