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

• ChemBase编号: 544013
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1(c(cc2c1cccc2)C)CCN(C(=O)C1CN(C(=O)CC1)C1CC1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)N(CCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C21H27N3O2/c1-15-13-16-5-3-4-6-19(16)23(15)12-11-22(2)21(26)17-7-10-20(25)24(14-17)18-8-9-18/h3-6,13,17-18H,7-12,14H2,1-2H3
• InChIKey: PRFBIGIPITYZMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8969815
• LogD (pH = 7.4): 1.8969817
• Log P: 1.8969817
• 摩尔折射率: 101.8902 cm^3
• 极化性: 40.354187 Å^3
• 极化表面积: 45.55 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: 0
• Log P: 3.08
• LOG S: -3.39
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5