1-cyclobutanecarbonyl-N-(1H-indol-6-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 726403
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NCc2cc3[nH]ccc3cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C20H25N3O2/c24-19(22-13-14-4-5-15-6-9-21-18(15)12-14)16-7-10-23(11-8-16)20(25)17-2-1-3-17/h4-6,9,12,16-17,21H,1-3,7-8,10-11,13H2,(H,22,24)
• InChIKey: IMJIOZUSCHHPPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-(1H-indol-6-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-(1H-indol-6-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-(1H-indol-6-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.651557
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9545074
• LogD (pH = 7.4): 1.954508
• Log P: 1.954508
• 摩尔折射率: 97.0594 cm^3
• 极化性: 38.587303 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.04
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4