(3R,4R)-3-methyl-4-(oxan-4-yl)-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 540074
• 分子式: C15H22F3N3O3
• 平均质量: 349.3486896
• 单一同位素质量: 349.16132624
• SMILES: c1(nc(on1)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)C(F)(F)F
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C15H22F3N3O3/c1-10-8-21(9-12-19-13(20-24-12)15(16,17)18)5-4-14(10,22)11-2-6-23-7-3-11/h10-11,22H,2-9H2,1H3/t10-,14+/m1/s1
• InChIKey: YMMTXWXYCQDWIZ-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62273705
• LogD (pH = 7.4): 1.4098682
• Log P: 1.4392564
• 摩尔折射率: 81.5022 cm^3
• 极化性: 30.249355 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.7
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4