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

• ChemBase编号: 634603
• 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)CN1CC(CO)(CO)CCC1
• Canonical SMILES: OCC1(CO)CCCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O3/c1-13-16(9-24-7-3-6-18(10-24,11-25)12-26)23-17(27-13)14-4-2-5-15(8-14)19(20,21)22/h2,4-5,8,25-26H,3,6-7,9-12H2,1H3
• InChIKey: BJAWWVYTCQYXHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.700164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21513395
• LogD (pH = 7.4): 1.7902709
• Log P: 2.0719833
• 摩尔折射率: 105.574 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: 2.33
• LOG S: -2.98
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5