N-[3-(1H-indol-2-yl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 611550
• 分子式: C27H28N4O
• 平均质量: 424.53742
• 单一同位素质量: 424.22631154
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(Cc3nc(ccc3)C)CCC2)ccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C27H28N4O/c1-19-7-4-12-24(28-19)18-31-14-6-10-22(17-31)27(32)29-23-11-5-9-20(15-23)26-16-21-8-2-3-13-25(21)30-26/h2-5,7-9,11-13,15-16,22,30H,6,10,14,17-18H2,1H3,(H,29,32)
• InChIKey: UCMNBRHOHXNBRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indol-2-yl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(1H-indol-2-yl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxamide
• 别名: N-[3-(1H-indol-2-yl)phenyl]-1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 4.9
• LOG S: -6.47
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.9835616
• LogD (pH = 7.4): 3.708803
• Log P: 4.2391205
• 摩尔折射率: 129.1185 cm^3
• 极化性: 51.9454 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.761554
• 质子受体: 3
• 质子供体: 2