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

• ChemBase编号: 537061
• 分子式: C16H22F3N3O2
• 平均质量: 345.3599896
• 单一同位素质量: 345.16641162
• SMILES: c1(N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)nc(C(F)(F)F)ccn1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H22F3N3O2/c1-11-10-22(14-20-6-2-13(21-14)16(17,18)19)7-5-15(11,23)12-3-8-24-9-4-12/h2,6,11-12,23H,3-5,7-10H2,1H3/t11-,15+/m1/s1
• InChIKey: HIFAATYYJFVDJO-ABAIWWIYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.242703
• LogD (pH = 7.4): 2.2431965
• Log P: 2.243203
• 摩尔折射率: 84.0224 cm^3
• 极化性: 30.99486 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.88
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3