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

• ChemBase编号: 643115
• 分子式: C19H23F3N2O2
• 平均质量: 368.3933296
• 单一同位素质量: 368.17116265
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O2/c1-13-17(12-24-10-3-2-4-16(24)9-11-25)23-18(26-13)14-5-7-15(8-6-14)19(20,21)22/h5-8,16,25H,2-4,9-12H2,1H3
• InChIKey: HBYGKVBTGRVBGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-2-yl]ethanol
• 别名: 2-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2-piperidinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.924108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7222868
• LogD (pH = 7.4): 2.4958572
• Log P: 3.3201768
• 摩尔折射率: 103.9828 cm^3
• 极化性: 35.51349 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.15
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5