N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1H-indole-3-carboxamide

• ChemBase编号: 549540
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)c[nH]c2c1cccc2
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1c[nH]c2c1cccc2)CC(C)C
• InChI: InChI=1S/C27H35N3O2/c1-20(2)17-30(27(31)24-16-28-25-10-6-5-9-23(24)25)18-21-12-14-29(15-13-21)19-22-8-4-7-11-26(22)32-3/h4-11,16,20-21,28H,12-15,17-19H2,1-3H3
• InChIKey: NPTRTWULTMOVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1H-indole-3-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1H-indole-3-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.36922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8748077
• LogD (pH = 7.4): 3.6395586
• Log P: 4.6685123
• 摩尔折射率: 131.1054 cm^3
• 极化性: 51.58449 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.85
• LOG S: -5.08
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 6