1-{2-[1-(4-chloro-2-methylbenzoyl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 635467
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: C(=O)(N1CCC(CCN2C(=O)CCC2)CC1)c1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C19H25ClN2O2/c1-14-13-16(20)4-5-17(14)19(24)22-11-7-15(8-12-22)6-10-21-9-2-3-18(21)23/h4-5,13,15H,2-3,6-12H2,1H3
• InChIKey: UBDFDSBLDVUJJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.696623
• LogD (pH = 7.4): 2.6966233
• Log P: 2.6966233
• 摩尔折射率: 96.8894 cm^3
• 极化性: 36.815693 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.45
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4