(3R,4R)-4-cyclopropyl-1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-methylpiperidin-4-ol

• ChemBase编号: 743166
• 分子式: C17H21F4NO
• 平均质量: 331.3483528
• 单一同位素质量: 331.15592718
• SMILES: [C@@]1(C2CC2)([C@@H](CN(Cc2cc(C(F)(F)F)ccc2F)CC1)C)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)Cc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C17H21F4NO/c1-11-9-22(7-6-16(11,23)13-2-3-13)10-12-8-14(17(19,20)21)4-5-15(12)18/h4-5,8,11,13,23H,2-3,6-7,9-10H2,1H3/t11-,16+/m1/s1
• InChIKey: CKHMNMQPQRSSEN-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-1-[2-fluoro-5-(trifluoromethyl)benzyl]-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281098
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6563115
• LogD (pH = 7.4): 3.1911337
• Log P: 3.436922
• 摩尔折射率: 80.7631 cm^3
• 极化性: 30.208384 Å^3
• 极化表面积: 23.47 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: 3.05
• LOG S: -3.21
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4