(3S,4R)-4-methyl-3-(2-methylpropyl)-1-{[4-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 746684
• 分子式: C17H25F3N2O
• 平均质量: 330.3884096
• 单一同位素质量: 330.19189809
• SMILES: C(c1c(CN2C[C@@H]([C@@](CC2)(O)C)CC(C)C)cncc1)(F)(F)F
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)Cc1cnccc1C(F)(F)F)C
• InChI: InChI=1S/C17H25F3N2O/c1-12(2)8-14-11-22(7-5-16(14,3)23)10-13-9-21-6-4-15(13)17(18,19)20/h4,6,9,12,14,23H,5,7-8,10-11H2,1-3H3/t14-,16+/m0/s1
• InChIKey: GHQDGVBRZMCCHH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-{[4-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-{[4-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-{[4-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• 极化性: 32.11293 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.708825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48547393
• LogD (pH = 7.4): 2.2307458
• Log P: 2.828935
• 摩尔折射率: 84.947 cm^3

Provided by Chembridge

• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.68