N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide

• ChemBase编号: 580962
• 分子式: C20H30N2O
• 平均质量: 314.465
• 单一同位素质量: 314.23581359
• SMILES: N1(Cc2cc(c(cc2)C)C)CC(CNC(=O)C=C(C)C)CCC1
• Canonical SMILES: CC(=CC(=O)NCC1CCCN(C1)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H30N2O/c1-15(2)10-20(23)21-12-19-6-5-9-22(14-19)13-18-8-7-16(3)17(4)11-18/h7-8,10-11,19H,5-6,9,12-14H2,1-4H3,(H,21,23)
• InChIKey: ZQTVJNKCFJBLAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• IUPAC传统名: N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• 别名: N-{[1-(3,4-dimethylbenzyl)piperidin-3-yl]methyl}-3-methylbut-2-enamide

理论计算性质

JChem

• Acid pKa: 16.187408
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6316402
• LogD (pH = 7.4): 2.1977694
• Log P: 3.8599565
• 摩尔折射率: 98.8311 cm^3
• 极化性: 37.7491 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.54
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5