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

• ChemBase编号: 480484
• 分子式: C22H23F3N4O2
• 平均质量: 432.4388296
• 单一同位素质量: 432.17731066
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCCC(C1)OCc1cccnc1)(F)F
• InChI: InChI=1S/C22H23F3N4O2/c23-22(24,25)18-6-1-4-16(10-18)11-20-27-21(31-28-20)14-29-9-3-7-19(13-29)30-15-17-5-2-8-26-12-17/h1-2,4-6,8,10,12,19H,3,7,9,11,13-15H2
• InChIKey: UEHMIVQQICENBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7203085
• LogD (pH = 7.4): 3.8348076
• Log P: 3.897236
• 摩尔折射率: 110.5742 cm^3
• 极化性: 40.93052 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.37
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7