N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-4-oxopentanamide

• ChemBase编号: 475713
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)CCC(=O)C
• Canonical SMILES: CC(=O)CCC(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C21H32N2O2/c1-17-7-4-5-9-20(17)12-14-23-13-6-8-19(16-23)15-22(3)21(25)11-10-18(2)24/h4-5,7,9,19H,6,8,10-16H2,1-3H3
• InChIKey: PJAGYRPZIMUDAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-4-oxopentanamide
• IUPAC传统名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-4-oxopentanamide
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-4-oxopentanamide

理论计算性质

JChem

• Acid pKa: 18.659073
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37316096
• LogD (pH = 7.4): 1.3422217
• Log P: 2.6270714
• 摩尔折射率: 103.2828 cm^3
• 极化性: 39.881695 Å^3
• 极化表面积: 40.62 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: 2.66
• LOG S: -2.69
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8