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

• ChemBase编号: 781773
• 分子式: C22H22F3N3O
• 平均质量: 401.4247896
• 单一同位素质量: 401.171497
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1cccnc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O/c1-15-19(14-28-11-3-2-9-20(28)17-7-5-10-26-13-17)27-21(29-15)16-6-4-8-18(12-16)22(23,24)25/h4-8,10,12-13,20H,2-3,9,11,14H2,1H3
• InChIKey: SDLUWWWHRVKOBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5208144
• LogD (pH = 7.4): 4.1341805
• Log P: 4.45712
• 摩尔折射率: 115.2808 cm^3
• 极化性: 39.841354 Å^3
• 极化表面积: 42.16 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: 0
• Log P: 4.34
• LOG S: -4.94
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4