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

• ChemBase编号: 595384
• 分子式: C23H30F3N3O2
• 平均质量: 437.4984096
• 单一同位素质量: 437.22901188
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1CCN1CCOCC1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H30F3N3O2/c1-17-21(27-22(31-17)18-5-7-19(8-6-18)23(24,25)26)16-29-10-3-2-4-20(29)9-11-28-12-14-30-15-13-28/h5-8,20H,2-4,9-16H2,1H3
• InChIKey: CNCVHKZLGZMFSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2532847
• LogD (pH = 7.4): 2.5319276
• Log P: 3.810423
• 摩尔折射率: 124.7841 cm^3
• 极化性: 43.7105 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.05
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6