3-(2-methylphenyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide

• ChemBase编号: 488049
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(CC(CCNC(=O)CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)CCc1ccccc1C
• InChI: InChI=1S/C18H28N2O/c1-15-6-3-4-8-17(15)9-10-18(21)19-12-11-16-7-5-13-20(2)14-16/h3-4,6,8,16H,5,7,9-14H2,1-2H3,(H,19,21)
• InChIKey: OLTVASPHEKQQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-methylphenyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide
• 别名: 3-(2-methylphenyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.32109
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.44088876
• LogD (pH = 7.4): 0.9164288
• Log P: 2.9176931
• 摩尔折射率: 88.5968 cm^3
• 极化性: 34.375828 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.66
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6