1-cyclopropyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 331882
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(CC(C(=O)NCCn2c(cc3c2cccc3)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H25N3O2/c1-14-12-15-4-2-3-5-18(15)22(14)11-10-21-20(25)16-6-9-19(24)23(13-16)17-7-8-17/h2-5,12,16-17H,6-11,13H2,1H3,(H,21,25)
• InChIKey: KLHKCDXRABDKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[2-(2-methylindol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.8728895
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6733055
• LogD (pH = 7.4): 1.6733056
• Log P: 1.6733056
• 摩尔折射率: 96.9935 cm^3
• 极化性: 38.510365 Å^3
• 极化表面积: 54.34 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.91
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5