5-{3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxopropyl}-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 593793
• 分子式: C26H31ClN2O4
• 平均质量: 470.98834
• 单一同位素质量: 470.19723516
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(OC)ccc2)CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)N1)CCC(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C26H31ClN2O4/c1-33-22-4-2-3-19(17-22)18-25(11-9-23(30)28-25)12-10-24(31)29-15-13-26(32,14-16-29)20-5-7-21(27)8-6-20/h2-8,17,32H,9-16,18H2,1H3,(H,28,30)
• InChIKey: ZYZDDNAFOWMEOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxopropyl}-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-{3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxopropyl}-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
• 别名: 5-{3-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-3-oxopropyl}-5-(3-methoxybenzyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.72413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4738019
• LogD (pH = 7.4): 2.473802
• Log P: 2.4738023
• 摩尔折射率: 127.8344 cm^3
• 极化性: 49.82961 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -4.18
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6