1-(4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one

• ChemBase编号: 328749
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: C1(=O)N(c2ccc(CN3CC(C(=O)c4c(ccc(c4)F)OC)CCC3)cc2)CCN1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1ccc(cc1)N1CCNC1=O)F
• InChI: InChI=1S/C23H26FN3O3/c1-30-21-9-6-18(24)13-20(21)22(28)17-3-2-11-26(15-17)14-16-4-7-19(8-5-16)27-12-10-25-23(27)29/h4-9,13,17H,2-3,10-12,14-15H2,1H3,(H,25,29)
• InChIKey: ZMDJZGYDDBOHAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{[3-(5-fluoro-2-methoxybenzoyl)-1-piperidinyl]methyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.364312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.534002
• LogD (pH = 7.4): 2.2357185
• Log P: 2.7033124
• 摩尔折射率: 112.9086 cm^3
• 极化性: 42.97812 Å^3
• 极化表面积: 61.88 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: 3.08
• LOG S: -5.3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5