4-{[4-(4-chlorophenyl)phenyl]methyl}-3-methylpiperazin-2-one

• ChemBase编号: 556945
• 分子式: C18H19ClN2O
• 平均质量: 314.80926
• 单一同位素质量: 314.11859092
• SMILES: N1(C(C(=O)NCC1)C)Cc1ccc(c2ccc(cc2)Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)c1ccc(cc1)CN1CCNC(=O)C1C
• InChI: InChI=1S/C18H19ClN2O/c1-13-18(22)20-10-11-21(13)12-14-2-4-15(5-3-14)16-6-8-17(19)9-7-16/h2-9,13H,10-12H2,1H3,(H,20,22)
• InChIKey: KUZZUXLNFOJDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-chlorophenyl)phenyl]methyl}-3-methylpiperazin-2-one
• IUPAC传统名: 4-{[4-(4-chlorophenyl)phenyl]methyl}-3-methylpiperazin-2-one
• 别名: 4-[(4'-chlorobiphenyl-4-yl)methyl]-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.424684
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1009696
• LogD (pH = 7.4): 3.3521326
• Log P: 3.4578686
• 摩尔折射率: 89.8701 cm^3
• 极化性: 36.205772 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.72
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3