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

• ChemBase编号: 570009
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(CC(C(=O)N(CCOc2ccccc2)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)N(CCOc1ccccc1)C
• InChI: InChI=1S/C20H28N2O3/c1-21(13-14-25-18-9-3-2-4-10-18)20(24)16-11-12-19(23)22(15-16)17-7-5-6-8-17/h2-4,9-10,16-17H,5-8,11-15H2,1H3
• InChIKey: CWXDULSDDIHYJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-methyl-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): 2.106448
• LogD (pH = 7.4): 2.1064484
• Log P: 2.1064484
• 摩尔折射率: 96.4225 cm^3
• 极化性: 37.74875 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.04
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6