1-ethyl-6-oxo-N-{[1-(phenoxymethyl)cyclopropyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 846958
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CCC(C(=O)NCC2(CC2)COc2ccccc2)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-2-21-12-15(8-9-17(21)22)18(23)20-13-19(10-11-19)14-24-16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3,(H,20,23)
• InChIKey: MDVPSFCODKREBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-oxo-N-{[1-(phenoxymethyl)cyclopropyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-6-oxo-N-{[1-(phenoxymethyl)cyclopropyl]methyl}piperidine-3-carboxamide
• 别名: 1-ethyl-6-oxo-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.660381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.452787
• LogD (pH = 7.4): 1.4527874
• Log P: 1.4527874
• 摩尔折射率: 91.6837 cm^3
• 极化性: 35.909264 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.57
• LOG S: -2.95
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7