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

• ChemBase编号: 793762
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(CC(C(=O)NCCOc2ccccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCCOc1ccccc1
• InChI: InChI=1S/C17H22N2O3/c20-16-9-6-13(12-19(16)14-7-8-14)17(21)18-10-11-22-15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H,18,21)
• InChIKey: SACMEFAYDHBRPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.497019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9936349
• LogD (pH = 7.4): 0.993635
• Log P: 0.993635
• 摩尔折射率: 82.3238 cm^3
• 极化性: 32.23242 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.54
• LOG S: -2.36
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6