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

• ChemBase编号: 540048
• 分子式: C18H21F3N2O2
• 平均质量: 354.3667496
• 单一同位素质量: 354.15551258
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O2/c1-12-16(10-23-9-3-2-4-15(23)11-24)22-17(25-12)13-5-7-14(8-6-13)18(19,20)21/h5-8,15,24H,2-4,9-11H2,1H3
• InChIKey: VRQKEIZHOLKDJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9452385
• LogD (pH = 7.4): 2.684529
• Log P: 3.2602172
• 摩尔折射率: 99.1174 cm^3
• 极化性: 33.689575 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.02
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4