1-(4-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-4-oxobutyl)pyrrolidin-2-one

• ChemBase编号: 434047
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)CCCN1CCCC1=O
• InChI: InChI=1S/C22H32N2O2/c1-18-7-2-3-9-20(18)13-12-19-8-4-16-24(17-19)22(26)11-6-15-23-14-5-10-21(23)25/h2-3,7,9,19H,4-6,8,10-17H2,1H3
• InChIKey: MOSXWRYLYWXLBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-4-oxobutyl)pyrrolidin-2-one
• IUPAC传统名: 1-(4-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-4-oxobutyl)pyrrolidin-2-one
• 别名: 1-(4-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}-4-oxobutyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0398347
• LogD (pH = 7.4): 3.0398352
• Log P: 3.0398352
• 摩尔折射率: 105.261 cm^3
• 极化性: 40.59943 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.52
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7