N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-indole-2-carboxamide

• ChemBase编号: 702573
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H31N3O2/c1-27(25(29)23-16-21-10-3-5-11-22(21)26-23)17-19-8-7-14-28(18-19)15-13-20-9-4-6-12-24(20)30-2/h3-6,9-12,16,19,26H,7-8,13-15,17-18H2,1-2H3
• InChIKey: QFOPGACATALYJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-indole-2-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.335613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4919154
• LogD (pH = 7.4): 2.1016872
• Log P: 3.674428
• 摩尔折射率: 121.8949 cm^3
• 极化性: 47.81674 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.45
• LOG S: -5.1
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 6