1-(2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase编号: 657315
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)CN1CCCC1=O
• InChI: InChI=1S/C20H28N2O2/c1-16-6-2-3-8-18(16)11-10-17-7-4-12-21(14-17)20(24)15-22-13-5-9-19(22)23/h2-3,6,8,17H,4-5,7,9-15H2,1H3
• InChIKey: VSZLSCQATVYWEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 1-(2-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.476562
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.514161
• LogD (pH = 7.4): 2.5141613
• Log P: 2.5141613
• 摩尔折射率: 95.8066 cm^3
• 极化性: 36.9146 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.34
• LOG S: -2.64
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5