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

• ChemBase编号: 496565
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(CC(C(=O)NCCOc2ccccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCOc1ccccc1
• InChI: InChI=1S/C21H30N2O3/c24-20-13-12-17(16-23(20)18-8-4-1-2-5-9-18)21(25)22-14-15-26-19-10-6-3-7-11-19/h3,6-7,10-11,17-18H,1-2,4-5,8-9,12-16H2,(H,22,25)
• InChIKey: BTMVAPPGFMKLLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.7719097
• Log P: 2.7719097
• 摩尔折射率: 100.7278 cm^3
• 极化性: 39.58889 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
• Acid pKa: 15.678637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7719092

Provided by Chembridge

• Log P: 3.77
• LOG S: -4.09
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1