(3R,4S)-3,4-dimethyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 360041
• 分子式: C14H19F3N2O
• 平均质量: 288.3086696
• 单一同位素质量: 288.1449479
• SMILES: C(c1ncc(CN2C[C@H]([C@](CC2)(O)C)C)cc1)(F)(F)F
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C14H19F3N2O/c1-10-8-19(6-5-13(10,2)20)9-11-3-4-12(18-7-11)14(15,16)17/h3-4,7,10,20H,5-6,8-9H2,1-2H3/t10-,13+/m1/s1
• InChIKey: FHFZCIRVFYLKRA-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.718038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6789431
• LogD (pH = 7.4): 1.092825
• Log P: 2.0386288
• 摩尔折射率: 70.8244 cm^3
• 极化性: 26.65501 Å^3
• 极化表面积: 36.36 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: 1.42
• LOG S: -1.51
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3