N-ethyl-1-[2-(4-methoxyphenyl)ethyl]-N-(2-methylprop-2-en-1-yl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 491845
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCC(C(=O)N(CC(=C)C)CC)C1)CCc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC)CC(=C)C
• InChI: InChI=1S/C21H30N2O3/c1-5-22(14-16(2)3)21(25)18-8-11-20(24)23(15-18)13-12-17-6-9-19(26-4)10-7-17/h6-7,9-10,18H,2,5,8,11-15H2,1,3-4H3
• InChIKey: VJXIQDSPMJUKBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[2-(4-methoxyphenyl)ethyl]-N-(2-methylprop-2-en-1-yl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[2-(4-methoxyphenyl)ethyl]-N-(2-methylprop-2-en-1-yl)-6-oxopiperidine-3-carboxamide
• 别名: N-ethyl-1-[2-(4-methoxyphenyl)ethyl]-N-(2-methyl-2-propen-1-yl)-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): 2.2945778
• LogD (pH = 7.4): 2.294579
• Log P: 2.294579
• 摩尔折射率: 103.4812 cm^3
• 极化性: 40.071934 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.59
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6