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

• ChemBase编号: 491376
• 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)C2CN(C(=O)C3(CC3)C)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1(C)CC1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H27N3O2/c1-25(11-12-25)24(30)28-13-5-8-19(16-28)23(29)26-20-9-4-7-17(14-20)22-15-18-6-2-3-10-21(18)27-22/h2-4,6-7,9-10,14-15,19,27H,5,8,11-13,16H2,1H3,(H,26,29)
• InChIKey: PTLHYSYAIXQJPF-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-3-carboxamide
• IUPAC传统名: N-[3-(1H-indol-2-yl)phenyl]-1-(1-methylcyclopropanecarbonyl)piperidine-3-carboxamide
• 别名: N-[3-(1H-indol-2-yl)phenyl]-1-[(1-methylcyclopropyl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.760926
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.082182
• LogD (pH = 7.4): 4.0821824
• Log P: 4.082183
• 摩尔折射率: 118.7649 cm^3
• 极化性: 47.734016 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: 3.96
• LOG S: -6.15
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4