N-cyclopropyl-1-ethyl-N-(1H-indol-5-ylmethyl)piperidine-2-carboxamide

• ChemBase编号: 663452
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: C(=O)(N(C1CC1)Cc1cc2c([nH]cc2)cc1)C1N(CC)CCCC1
• Canonical SMILES: CCN1CCCCC1C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H27N3O/c1-2-22-12-4-3-5-19(22)20(24)23(17-7-8-17)14-15-6-9-18-16(13-15)10-11-21-18/h6,9-11,13,17,19,21H,2-5,7-8,12,14H2,1H3
• InChIKey: IYMKUHQLXYVTSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-ethyl-N-(1H-indol-5-ylmethyl)piperidine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-ethyl-N-(1H-indol-5-ylmethyl)piperidine-2-carboxamide
• 别名: N-cyclopropyl-1-ethyl-N-(1H-indol-5-ylmethyl)piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.408278
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.42695847
• LogD (pH = 7.4): 2.2002697
• Log P: 3.0164924
• 摩尔折射率: 97.2345 cm^3
• 极化性: 38.942898 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.78
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5