5-{3-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-oxopropyl}-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 370538
• 分子式: C25H31ClN4O4
• 平均质量: 486.99104
• 单一同位素质量: 486.20338317
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)OC)OC)CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)N2CCN(CC2)c2ccc(cn2)Cl)CCC(=O)N1
• InChI: InChI=1S/C25H31ClN4O4/c1-33-20-5-3-18(15-21(20)34-2)16-25(9-7-23(31)28-25)10-8-24(32)30-13-11-29(12-14-30)22-6-4-19(26)17-27-22/h3-6,15,17H,7-14,16H2,1-2H3,(H,28,31)
• InChIKey: ZKMMUSGBHRIFHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-oxopropyl}-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-{3-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-oxopropyl}-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
• 别名: 5-{3-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-3-oxopropyl}-5-(3,4-dimethoxybenzyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.922254
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4326427
• LogD (pH = 7.4): 2.4644327
• Log P: 2.4648547
• 摩尔折射率: 130.7763 cm^3
• 极化性: 50.172188 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.82
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6