3-(3,4-dimethylphenyl)-N-[(1-methylpiperidin-4-yl)methyl]propanamide

• ChemBase编号: 435145
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(CCC(CNC(=O)CCc2cc(c(cc2)C)C)CC1)C
• Canonical SMILES: CN1CCC(CC1)CNC(=O)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H28N2O/c1-14-4-5-16(12-15(14)2)6-7-18(21)19-13-17-8-10-20(3)11-9-17/h4-5,12,17H,6-11,13H2,1-3H3,(H,19,21)
• InChIKey: MYFILVHAYNZAOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethylphenyl)-N-[(1-methylpiperidin-4-yl)methyl]propanamide
• IUPAC传统名: 3-(3,4-dimethylphenyl)-N-[(1-methylpiperidin-4-yl)methyl]propanamide
• 别名: 3-(3,4-dimethylphenyl)-N-[(1-methylpiperidin-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.333288
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.26644996
• LogD (pH = 7.4): 1.2715678
• Log P: 2.9865458
• 摩尔折射率: 89.037 cm^3
• 极化性: 34.296196 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: 2.86
• LOG S: -3.75
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5