N-[4-(1H-indol-2-yl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 375901
• 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)c1ccc(NC(=O)C2CCN(Cc3nc(ccc3)C)CC2)cc1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C27H28N4O/c1-19-5-4-7-24(28-19)18-31-15-13-21(14-16-31)27(32)29-23-11-9-20(10-12-23)26-17-22-6-2-3-8-25(22)30-26/h2-12,17,21,30H,13-16,18H2,1H3,(H,29,32)
• InChIKey: UBQYQIZWDQKQGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-indol-2-yl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(1H-indol-2-yl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(1H-indol-2-yl)phenyl]-1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.919112
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9952277
• LogD (pH = 7.4): 3.6697264
• Log P: 4.0832133
• 摩尔折射率: 129.2725 cm^3
• 极化性: 51.943974 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.1
• LOG S: -6.53
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5