1-cyclopentyl-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 822047
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(CC(C(=O)NCCN2c3c(CC2)cccc3)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H29N3O2/c25-20-10-9-17(15-24(20)18-6-2-3-7-18)21(26)22-12-14-23-13-11-16-5-1-4-8-19(16)23/h1,4-5,8,17-18H,2-3,6-7,9-15H2,(H,22,26)
• InChIKey: IRZWKOLXKRXPME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(2,3-dihydroindol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.884582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1810396
• LogD (pH = 7.4): 2.1882827
• Log P: 2.188376
• 摩尔折射率: 102.8008 cm^3
• 极化性: 39.244274 Å^3
• 极化表面积: 52.65 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: 3.17
• LOG S: -3.25
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5