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

• ChemBase编号: 318006
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1(c2c(c(c1C)CC(=O)N1CCC(C#N)CC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: N#CC1CCN(CC1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-17-20(14-23(29)26-12-10-18(15-25)11-13-26)24-21(8-5-9-22(24)28)27(17)16-19-6-3-2-4-7-19/h2-4,6-7,18H,5,8-14,16H2,1H3
• InChIKey: KEGKOPDANPOYHO-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-carbonitrile
• IUPAC传统名: 1-[2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)acetyl]piperidine-4-carbonitrile
• 别名: 1-[(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]piperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 16.277748
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6820302
• LogD (pH = 7.4): 2.6820302
• Log P: 2.6820302
• 摩尔折射率: 114.0604 cm^3
• 极化性: 42.8971 Å^3
• 极化表面积: 66.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.54
• 极化表面积: 66.1 Å^2
• 可自由旋转的化学键: 4