5-{3-[4-(2-chlorophenoxy)piperidin-1-yl]-3-oxopropyl}-5-[(4-fluorophenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 365414
• 分子式: C25H28ClFN2O3
• 平均质量: 458.9528232
• 单一同位素质量: 458.17724867
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(F)cc2)CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(CC1)Oc1ccccc1Cl)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H28ClFN2O3/c26-21-3-1-2-4-22(21)32-20-11-15-29(16-12-20)24(31)10-14-25(13-9-23(30)28-25)17-18-5-7-19(27)8-6-18/h1-8,20H,9-17H2,(H,28,30)
• InChIKey: GWERZKUWEALOQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.460085
• LogD (pH = 7.4): 3.4600852
• Log P: 3.4600854
• 摩尔折射率: 121.3453 cm^3
• 极化性: 47.074177 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.541931
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 3.35
• LOG S: -4.67
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3