(3R,4R)-4-cyclopropyl-3-methyl-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]piperidin-4-ol

• ChemBase编号: 698479
• 分子式: C17H21F4NO2
• 平均质量: 347.3477528
• 单一同位素质量: 347.1508418
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)CN1C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)CN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C17H21F4NO2/c1-9-7-22(6-5-17(9,23)10-3-4-10)8-11-12(18)14(20)16(24-2)15(21)13(11)19/h9-10,23H,3-8H2,1-2H3/t9-,17+/m1/s1
• InChIKey: HTFNWJUGRAWYSC-XLFHBGCDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-3-methyl-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-3-methyl-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-3-methyl-1-(2,3,5,6-tetrafluoro-4-methoxybenzyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0852287
• LogD (pH = 7.4): 2.8052852
• Log P: 2.8295083
• 摩尔折射率: 81.9018 cm^3
• 极化性: 30.869246 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.83
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4