1-[2-(4-chlorophenyl)ethyl]-N-(oxan-4-yl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 361148
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: N1(C(=O)CCC(C(=O)NC2CCOCC2)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NC1CCOCC1
• InChI: InChI=1S/C19H25ClN2O3/c20-16-4-1-14(2-5-16)7-10-22-13-15(3-6-18(22)23)19(24)21-17-8-11-25-12-9-17/h1-2,4-5,15,17H,3,6-13H2,(H,21,24)
• InChIKey: ZWNMZYWBMBIPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-(oxan-4-yl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-(oxan-4-yl)-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.225072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4623855
• LogD (pH = 7.4): 1.4623859
• Log P: 1.462386
• 摩尔折射率: 97.2083 cm^3
• 极化性: 37.812115 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.34
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5