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

• ChemBase编号: 765448
• 分子式: C23H24F3N3O2
• 平均质量: 431.4507696
• 单一同位素质量: 431.18206168
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)OCc1cccnc1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N3O2/c1-16-21(28-22(31-16)18-4-6-19(7-5-18)23(24,25)26)14-29-11-8-20(9-12-29)30-15-17-3-2-10-27-13-17/h2-7,10,13,20H,8-9,11-12,14-15H2,1H3
• InChIKey: IKRMWAOJWXJIGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2398927
• LogD (pH = 7.4): 3.0077298
• Log P: 3.5081728
• 摩尔折射率: 121.9441 cm^3
• 极化性: 42.40124 Å^3
• 极化表面积: 51.39 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: 3.18
• LOG S: -5.07
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6