1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one

• ChemBase编号: 827170
• 分子式: C16H19F5N2O2
• 平均质量: 366.326276
• 单一同位素质量: 366.13666896
• SMILES: C(C(F)F)(F)(F)COCC(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C16H19F5N2O2/c17-11-3-5-12(6-4-11)22-13-2-1-7-23(8-13)14(24)9-25-10-16(20,21)15(18)19/h3-6,13,15,22H,1-2,7-10H2
• InChIKey: VORPYOAIZZOPQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one
• IUPAC传统名: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• 别名: N-(4-fluorophenyl)-1-[(2,2,3,3-tetrafluoropropoxy)acetyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.798866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.266787
• LogD (pH = 7.4): 2.2923503
• Log P: 2.2926862
• 摩尔折射率: 81.6515 cm^3
• 极化性: 30.051214 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.58
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7