4,4-difluoro-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperidine-1-carboxamide

• ChemBase编号: 752180
• 分子式: C16H20F2N2O2
• 平均质量: 310.3390064
• 单一同位素质量: 310.14928433
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)NC(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C16H20F2N2O2/c1-12(2)11-22-14-5-3-4-13(10-14)19-15(21)20-8-6-16(17,18)7-9-20/h3-5,10H,1,6-9,11H2,2H3,(H,19,21)
• InChIKey: RZNNATPIWVWAMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperidine-1-carboxamide
• IUPAC传统名: 4,4-difluoro-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperidine-1-carboxamide
• 别名: 4,4-difluoro-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.000662
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2114265
• LogD (pH = 7.4): 3.2114255
• Log P: 3.2114267
• 摩尔折射率: 80.9016 cm^3
• 极化性: 30.2473 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.13
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4