[(3R,5S)-5-(hydroxymethyl)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]methanol

• ChemBase编号: 858435
• 分子式: C19H23F3N2O3
• 平均质量: 384.3927296
• 单一同位素质量: 384.16607727
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1C[C@H](C[C@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@@H](C1)CO)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O3/c1-12-17(9-24-7-13(10-25)5-14(8-24)11-26)23-18(27-12)15-3-2-4-16(6-15)19(20,21)22/h2-4,6,13-14,25-26H,5,7-11H2,1H3/t13-,14+
• InChIKey: SRVAFSZHHNCSNC-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5S)-5-(hydroxymethyl)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5S)-5-(hydroxymethyl)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]methanol
• 别名: [(3R*,5S*)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-3,5-diyl]dimethanol

理论计算性质

JChem

• Acid pKa: 15.129812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45637107
• LogD (pH = 7.4): 1.2766643
• Log P: 1.830254
• 摩尔折射率: 105.7579 cm^3
• 极化性: 36.193417 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.69
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5