2,2-difluoro-N-[(1-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 842703
• 分子式: C18H22F2N2O2
• 平均质量: 336.3762864
• 单一同位素质量: 336.16493439
• SMILES: C(=O)(NCC1CN(Cc2ccc(C#CCO)cc2)CCC1)C(F)F
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCCC(C1)CNC(=O)C(F)F
• InChI: InChI=1S/C18H22F2N2O2/c19-17(20)18(24)21-11-16-3-1-9-22(13-16)12-15-7-5-14(6-8-15)4-2-10-23/h5-8,16-17,23H,1,3,9-13H2,(H,21,24)
• InChIKey: JSPQZKXWSRUHPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-difluoro-N-[(1-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2,2-difluoro-N-[(1-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• 别名: 2,2-difluoro-N-({1-[4-(3-hydroxyprop-1-yn-1-yl)benzyl]piperidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.8922615
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4575434
• LogD (pH = 7.4): 0.24224664
• Log P: 1.2871683
• 摩尔折射率: 86.7321 cm^3
• 极化性: 33.387703 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.03
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6