5-[(4-chlorophenyl)methyl]-5-{3-oxo-3-[4-(pyridin-3-yloxy)piperidin-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 341484
• 分子式: C24H28ClN3O3
• 平均质量: 441.95042
• 单一同位素质量: 441.18191945
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(Cl)cc2)CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(CC1)Oc1cccnc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H28ClN3O3/c25-19-5-3-18(4-6-19)16-24(11-7-22(29)27-24)12-8-23(30)28-14-9-20(10-15-28)31-21-2-1-13-26-17-21/h1-6,13,17,20H,7-12,14-16H2,(H,27,29)
• InChIKey: SJLPECGLTHEGSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-chlorophenyl)methyl]-5-{3-oxo-3-[4-(pyridin-3-yloxy)piperidin-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 5-[(4-chlorophenyl)methyl]-5-{3-oxo-3-[4-(pyridin-3-yloxy)piperidin-1-yl]propyl}pyrrolidin-2-one
• 别名: 5-(4-chlorobenzyl)-5-{3-oxo-3-[4-(3-pyridinyloxy)-1-piperidinyl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.5284605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0314693
• LogD (pH = 7.4): 2.0987632
• Log P: 2.099711
• 摩尔折射率: 118.972 cm^3
• 极化性: 46.479565 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 2.3
• LOG S: -3.51
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7