5-{3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl}-5-methylpyrrolidin-2-one

• ChemBase编号: 633010
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: N1(c2cc(ccc2C)Cl)CCN(C(=O)CCC2(NC(=O)CC2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(Cl)ccc1C)CCC1(C)CCC(=O)N1
• InChI: InChI=1S/C19H26ClN3O2/c1-14-3-4-15(20)13-16(14)22-9-11-23(12-10-22)18(25)6-8-19(2)7-5-17(24)21-19/h3-4,13H,5-12H2,1-2H3,(H,21,24)
• InChIKey: MDDFCZRIUCCMRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl}-5-methylpyrrolidin-2-one
• IUPAC传统名: 5-{3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl}-5-methylpyrrolidin-2-one
• 别名: 5-{3-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-3-oxopropyl}-5-methyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.284625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2604253
• LogD (pH = 7.4): 2.260506
• Log P: 2.260507
• 摩尔折射率: 100.1155 cm^3
• 极化性: 38.172276 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.8
• LOG S: -3.58
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4