N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 322499
• 分子式: C27H34N4O
• 平均质量: 430.58506
• 单一同位素质量: 430.27326173
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C27H34N4O/c32-27(26-16-23-10-4-5-13-25(23)29-26)31(18-21-8-6-14-28-17-21)20-22-9-7-15-30(19-22)24-11-2-1-3-12-24/h4-6,8,10,13-14,16-17,22,24,29H,1-3,7,9,11-12,15,18-20H2
• InChIKey: LUUZDBRTNSJXPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-N-(3-pyridinylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.32432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.596458
• LogD (pH = 7.4): 1.5357405
• Log P: 4.1250362
• 摩尔折射率: 129.534 cm^3
• 极化性: 51.121155 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.71
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6