1-{[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 338724
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: n1(c(c(c2c1cccc2)CN1CCC(C(=O)N)CC1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1cccc2)CN1CCC(CC1)C(=O)N)C
• InChI: InChI=1S/C20H29N3O/c1-14(2)12-23-15(3)18(17-6-4-5-7-19(17)23)13-22-10-8-16(9-11-22)20(21)24/h4-7,14,16H,8-13H2,1-3H3,(H2,21,24)
• InChIKey: OPDXGLBKDAAZQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[2-methyl-1-(2-methylpropyl)indol-3-yl]methyl}piperidine-4-carboxamide
• 别名: 1-[(1-isobutyl-2-methyl-1H-indol-3-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.42338
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4313411
• LogD (pH = 7.4): 0.87357014
• Log P: 2.9471133
• 摩尔折射率: 99.6819 cm^3
• 极化性: 39.517433 Å^3
• 极化表面积: 51.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.23
• 极化表面积: 51.26 Å^2
• 可自由旋转的化学键: 5