(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol

• ChemBase编号: 489485
• 分子式: C16H23F3N2O2
• 平均质量: 332.3612296
• 单一同位素质量: 332.17116265
• SMILES: c1(N2C[C@H]([C@@](CC2)(CCOC)O)C)nc(cc(C(F)(F)F)c1)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)c1nc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H23F3N2O2/c1-11-10-21(6-4-15(11,22)5-7-23-3)14-9-13(16(17,18)19)8-12(2)20-14/h8-9,11,22H,4-7,10H2,1-3H3/t11-,15-/m1/s1
• InChIKey: GVIUXWBJMMOTFJ-IAQYHMDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.404094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90459955
• LogD (pH = 7.4): 2.087879
• Log P: 2.2014296
• 摩尔折射率: 83.1476 cm^3
• 极化性: 30.619026 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.02
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5