1-cyclopentyl-N-ethyl-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 543610
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(CC(C(=O)N(CCOc2ccccc2)CC)CCC1=O)C1CCCC1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)C1CCCC1)CCOc1ccccc1
• InChI: InChI=1S/C21H30N2O3/c1-2-22(14-15-26-19-10-4-3-5-11-19)21(25)17-12-13-20(24)23(16-17)18-8-6-7-9-18/h3-5,10-11,17-18H,2,6-9,12-16H2,1H3
• InChIKey: DKUJEACWFRGEQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-ethyl-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-ethyl-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-ethyl-6-oxo-N-(2-phenoxyethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.463256
• LogD (pH = 7.4): 2.4632564
• Log P: 2.4632564
• 摩尔折射率: 101.1711 cm^3
• 极化性: 39.588886 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.21
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7