1-{2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetyl}piperidine-4-carboxamide

• ChemBase编号: 585859
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: n1(c2c(c(c1C)CC(=O)N1CCC(C(=O)N)CC1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N1CCC(CC1)C(=O)N)C
• InChI: InChI=1S/C23H35N3O3/c1-14(2)13-26-15(3)17(21-18(26)11-23(4,5)12-19(21)27)10-20(28)25-8-6-16(7-9-25)22(24)29/h14,16H,6-13H2,1-5H3,(H2,24,29)
• InChIKey: FIIZNOPJBWPYJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetyl}piperidine-4-carboxamide
• 别名: 1-[(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.844677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.924035
• LogD (pH = 7.4): 1.9240351
• Log P: 1.9240351
• 摩尔折射率: 115.0586 cm^3
• 极化性: 43.884518 Å^3
• 极化表面积: 85.4 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: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.69
• 极化表面积: 85.4 Å^2
• 可自由旋转的化学键: 4