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

• ChemBase编号: 393490
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)CCC(C(=O)N(CC=C)CC=C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(CC=C)CC=C
• InChI: InChI=1S/C21H28N2O3/c1-4-13-22(14-5-2)21(25)18-8-11-20(24)23(16-18)15-12-17-6-9-19(26-3)10-7-17/h4-7,9-10,18H,1-2,8,11-16H2,3H3
• InChIKey: FQXOJDRTBCEWRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4256585
• LogD (pH = 7.4): 2.4256597
• Log P: 2.4256597
• 摩尔折射率: 103.6133 cm^3
• 极化性: 39.830772 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -2.26
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8