(3R,4R)-1-[(2,3-difluoro-4-methylphenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 427386
• 分子式: C19H27F2NO2
• 平均质量: 339.4199864
• 单一同位素质量: 339.20098555
• SMILES: [C@]1([C@@H](CN(Cc2c(c(c(cc2)C)F)F)CC1)C)(C1CCOCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C19H27F2NO2/c1-13-3-4-15(18(21)17(13)20)12-22-8-7-19(23,14(2)11-22)16-5-9-24-10-6-16/h3-4,14,16,23H,5-12H2,1-2H3/t14-,19+/m1/s1
• InChIKey: NEWBMPUBILIAEB-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2,3-difluoro-4-methylphenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(2,3-difluoro-4-methylphenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(2,3-difluoro-4-methylbenzyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73469824
• LogD (pH = 7.4): 2.421193
• Log P: 2.8564065
• 摩尔折射率: 91.3985 cm^3
• 极化性: 34.91517 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.65
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3