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

• ChemBase编号: 601699
• 分子式: C18H25F3N2O2
• 平均质量: 358.3985096
• 单一同位素质量: 358.18681271
• SMILES: [C@]1([C@@H](CN(CC1)Cc1cnc(C(F)(F)F)cc1)C)(C1CCOCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N2O2/c1-13-11-23(7-6-17(13,24)15-4-8-25-9-5-15)12-14-2-3-16(22-10-14)18(19,20)21/h2-3,10,13,15,24H,4-9,11-12H2,1H3/t13-,17+/m1/s1
• InChIKey: KZRFQDIXUYGMAG-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-4-piperidinol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.33
• LOG S: -1.94
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.5587026
• LogD (pH = 7.4): 1.2152137
• Log P: 2.1036077
• 摩尔折射率: 89.3693 cm^3
• 极化性: 33.981182 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.273054
• 质子受体: 4
• 质子供体: 1