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

• ChemBase编号: 360430
• 分子式: C23H29ClN4O2
• 平均质量: 428.95496
• 单一同位素质量: 428.19790387
• SMILES: c1(C2N(C(=O)CCC3(NC(=O)CC3)Cc3ccc(Cl)cc3)CCCC2)n(ccn1)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCCC1c1nccn1C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H29ClN4O2/c1-27-15-13-25-22(27)19-4-2-3-14-28(19)21(30)10-12-23(11-9-20(29)26-23)16-17-5-7-18(24)8-6-17/h5-8,13,15,19H,2-4,9-12,14,16H2,1H3,(H,26,29)
• InChIKey: CSMHCHZANKBBJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.655772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1231618
• LogD (pH = 7.4): 2.6154354
• Log P: 2.6303403
• 摩尔折射率: 116.8231 cm^3
• 极化性: 45.272858 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.54
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6