5-[(4-chlorophenyl)methyl]-5-{3-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 315754
• 分子式: C27H33ClN2O3
• 平均质量: 469.01552
• 单一同位素质量: 468.21797061
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(Cl)cc2)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(CC1)C(Cc1ccccc1)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C27H33ClN2O3/c28-23-8-6-21(7-9-23)19-27(14-10-25(32)29-27)15-11-26(33)30-16-12-22(13-17-30)24(31)18-20-4-2-1-3-5-20/h1-9,22,24,31H,10-19H2,(H,29,32)
• InChIKey: FSDJDRVWVYIAOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.574842
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5167334
• LogD (pH = 7.4): 3.5167336
• Log P: 3.516734
• 摩尔折射率: 130.7248 cm^3
• 极化性: 50.909405 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.49
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8