1-[2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]piperidine-4-carboxamide

• ChemBase编号: 576195
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: n1(c2c(c(c1C)CC(=O)N1CCC(C(=O)N)CC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c1-16-19(14-22(29)26-12-10-18(11-13-26)24(25)30)23-20(8-5-9-21(23)28)27(16)15-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-15H2,1H3,(H2,25,30)
• InChIKey: YJBYYRRVEQXWOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)acetyl]piperidine-4-carboxamide
• 别名: 1-[(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.715626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8171387
• LogD (pH = 7.4): 1.8171388
• Log P: 1.8171388
• 摩尔折射率: 116.9033 cm^3
• 极化性: 44.267033 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: 2.74
• LOG S: -3.67
• 极化表面积: 85.4 Å^2
• 可自由旋转的化学键: 5