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

• ChemBase编号: 771854
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: N1(C(=O)CCC(C(=O)N(CC=C)CC=C)C1)CCc1cc(F)ccc1
• Canonical SMILES: C=CCN(C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)CC=C
• InChI: InChI=1S/C20H25FN2O2/c1-3-11-22(12-4-2)20(25)17-8-9-19(24)23(15-17)13-10-16-6-5-7-18(21)14-16/h3-7,14,17H,1-2,8-13,15H2
• InChIKey: VCWCZCANZVXVRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N,N-diallyl-1-[2-(3-fluorophenyl)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): 2.7260318
• LogD (pH = 7.4): 2.7260327
• Log P: 2.7260327
• 摩尔折射率: 97.3665 cm^3
• 极化性: 36.969986 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: 3.22
• LOG S: -2.86
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8