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

• ChemBase编号: 439507
• 分子式: C17H23F3N2O2
• 平均质量: 344.3719296
• 单一同位素质量: 344.17116265
• SMILES: N1(c2cc(C(F)(F)F)ccn2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O2/c1-12-11-22(15-10-14(2-6-21-15)17(18,19)20)7-5-16(12,23)13-3-8-24-9-4-13/h2,6,10,12-13,23H,3-5,7-9,11H2,1H3/t12-,16+/m1/s1
• InChIKey: IHQYJAUVIHPZMS-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8272227
• LogD (pH = 7.4): 2.4578583
• Log P: 2.478862
• 摩尔折射率: 85.9407 cm^3
• 极化性: 31.804409 Å^3
• 极化表面积: 45.59 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: 2.79
• LOG S: -4.09
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3