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

• ChemBase编号: 606050
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: C1(=O)N(c2ccc(CN3CC(C(=O)c4c(ccc(c4)F)F)CCC3)cc2)CCN1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)Cc1ccc(cc1)N1CCNC1=O)F
• InChI: InChI=1S/C22H23F2N3O2/c23-17-5-8-20(24)19(12-17)21(28)16-2-1-10-26(14-16)13-15-3-6-18(7-4-15)27-11-9-25-22(27)29/h3-8,12,16H,1-2,9-11,13-14H2,(H,25,29)
• InChIKey: NCCHJIFOUINBBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.148457 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
• Acid pKa: 15.199602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.077068
• LogD (pH = 7.4): 2.6859057
• Log P: 3.0036857
• 摩尔折射率: 106.6618 cm^3

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -5.58