1-[2-(4-chlorophenyl)ethyl]-6-oxo-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 429944
• 分子式: C20H25ClN2O2
• 平均质量: 360.8777
• 单一同位素质量: 360.16045573
• SMILES: N1(C(=O)CCC(C(=O)N(CC=C)CC=C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: C=CCN(C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)CC=C
• InChI: InChI=1S/C20H25ClN2O2/c1-3-12-22(13-4-2)20(25)17-7-10-19(24)23(15-17)14-11-16-5-8-18(21)9-6-16/h3-6,8-9,17H,1-2,7,10-15H2
• InChIKey: FZAJANIESBKECU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N,N-diallyl-1-[2-(4-chlorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1873744
• LogD (pH = 7.4): 3.1873755
• Log P: 3.1873755
• 摩尔折射率: 101.9549 cm^3
• 极化性: 39.175606 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.26
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8