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

• ChemBase编号: 386031
• 分子式: C22H23F3N2O2S
• 平均质量: 436.4904296
• 单一同位素质量: 436.14323365
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)C(c1cccs1)O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N2O2S/c1-14-18(26-21(29-14)16-4-6-17(7-5-16)22(23,24)25)13-27-10-8-15(9-11-27)20(28)19-3-2-12-30-19/h2-7,12,15,20,28H,8-11,13H2,1H3
• InChIKey: GVBCOOOEUMHINK-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-4-yl](thiophen-2-yl)methanol
• IUPAC传统名: [1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-yl](thiophen-2-yl)methanol
• 别名: [1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-4-piperidinyl](2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6034381
• LogD (pH = 7.4): 4.2057195
• Log P: 4.515968
• 摩尔折射率: 120.7279 cm^3
• 极化性: 41.927773 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: 4.13
• LOG S: -6.03
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5