2-{2-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}acetamide

• ChemBase编号: 690150
• 分子式: C14H17ClF2N2O2
• 平均质量: 318.7467864
• 单一同位素质量: 318.09466191
• SMILES: C1(CCN(Cc2cc(c(OCC(=O)N)cc2)Cl)CC1)(F)F
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C14H17ClF2N2O2/c15-11-7-10(1-2-12(11)21-9-13(18)20)8-19-5-3-14(16,17)4-6-19/h1-2,7H,3-6,8-9H2,(H2,18,20)
• InChIKey: ZXGYPLMDWXHNJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}acetamide
• IUPAC传统名: 2-{2-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}acetamide
• 别名: 2-{2-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.392444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.61724377
• LogD (pH = 7.4): 1.9634657
• Log P: 2.1017807
• 摩尔折射率: 75.3781 cm^3
• 极化性: 29.191227 Å^3
• 极化表面积: 55.56 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: 0.66
• LOG S: -2.09
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5