N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 626665
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C28H35N3O2/c1-21-7-2-3-9-24(21)19-30-14-12-22(13-15-30)18-31(20-25-10-6-16-33-25)28(32)27-17-23-8-4-5-11-26(23)29-27/h2-5,7-9,11,17,22,25,29H,6,10,12-16,18-20H2,1H3
• InChIKey: JPDAOKXKACRBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.326515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1414376
• LogD (pH = 7.4): 2.6256866
• Log P: 4.433892
• 摩尔折射率: 134.0714 cm^3
• 极化性: 52.63001 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: 4.79
• LOG S: -5.28
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7