1-(4-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one

• ChemBase编号: 744609
• 分子式: C23H26ClN3O2
• 平均质量: 411.92444
• 单一同位素质量: 411.17135477
• SMILES: C1(=O)N(c2ccc(CN3CC(C(=O)c4c(cc(cc4)Cl)C)CCC3)cc2)CCN1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C23H26ClN3O2/c1-16-13-19(24)6-9-21(16)22(28)18-3-2-11-26(15-18)14-17-4-7-20(8-5-17)27-12-10-25-23(27)29/h4-9,13,18H,2-3,10-12,14-15H2,1H3,(H,25,29)
• InChIKey: CNUABROAFJAPBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{[3-(4-chloro-2-methylbenzoyl)-1-piperidinyl]methyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.54128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3371607
• LogD (pH = 7.4): 3.1046057
• Log P: 3.8357477
• 摩尔折射率: 116.075 cm^3
• 极化性: 44.418125 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.34
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5