2,3-dimethyl-N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide

• ChemBase编号: 522321
• 分子式: C31H36N4O2
• 平均质量: 496.64314
• 单一同位素质量: 496.28382641
• SMILES: c12c(c([nH]c1ccc(C(=O)N(Cc1ncccc1)Cc1ccc(cc1)OCCN1CCCCC1)c2)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)N(Cc1ccccn1)Cc1ccc(cc1)OCCN1CCCCC1
• InChI: InChI=1S/C31H36N4O2/c1-23-24(2)33-30-14-11-26(20-29(23)30)31(36)35(22-27-8-4-5-15-32-27)21-25-9-12-28(13-10-25)37-19-18-34-16-6-3-7-17-34/h4-5,8-15,20,33H,3,6-7,16-19,21-22H2,1-2H3
• InChIKey: SRAXXABSTGPPOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide
• 别名: 2,3-dimethyl-N-{4-[2-(1-piperidinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 17.12138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9671974
• LogD (pH = 7.4): 3.6391244
• Log P: 5.107068
• 摩尔折射率: 149.3776 cm^3
• 极化性: 58.267548 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.95
• LOG S: -6.72
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 9