N,N-dimethyl-4-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-4-oxobutanamide

• ChemBase编号: 738887
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CCC(=O)N(C)C)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H30N2O2/c1-16-7-4-5-9-18(16)11-10-17-8-6-14-22(15-17)20(24)13-12-19(23)21(2)3/h4-5,7,9,17H,6,8,10-15H2,1-3H3
• InChIKey: XTQNZEMECFYNAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6340375
• LogD (pH = 7.4): 2.6340377
• Log P: 2.6340377
• 摩尔折射率: 97.72 cm^3
• 极化性: 37.644444 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.17
• LOG S: -3.25
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6