3-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)methyl]propanamide

• ChemBase编号: 612964
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(CC(CNC(=O)CCc2cc(cc(c2)C)C)CCC1)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H28N2O/c1-14-9-15(2)11-16(10-14)6-7-18(21)19-12-17-5-4-8-20(3)13-17/h9-11,17H,4-8,12-13H2,1-3H3,(H,19,21)
• InChIKey: ALYPBJDEQPTRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)methyl]propanamide
• 别名: 3-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.332605
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.13927765
• LogD (pH = 7.4): 1.4829162
• Log P: 3.0281026
• 摩尔折射率: 88.9382 cm^3
• 极化性: 34.296318 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: 2.82
• LOG S: -3.71
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5