1-cyclopentanecarbonyl-N-(1H-indol-4-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 728168
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCc2c3c([nH]cc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H27N3O2/c25-20(23-14-17-6-3-7-19-18(17)8-11-22-19)15-9-12-24(13-10-15)21(26)16-4-1-2-5-16/h3,6-8,11,15-16,22H,1-2,4-5,9-10,12-14H2,(H,23,25)
• InChIKey: ROZYKWLWMQNWOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.680482
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3990757
• LogD (pH = 7.4): 2.3990765
• Log P: 2.3990765
• 摩尔折射率: 101.6604 cm^3
• 极化性: 40.432022 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: 2.16
• LOG S: -3.62
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4