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

• ChemBase编号: 503547
• 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)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCC(CC1)OCc1ccccn1)(F)F
• InChI: InChI=1S/C22H23F3N4O2/c23-22(24,25)17-5-3-4-16(12-17)13-20-27-21(31-28-20)14-29-10-7-19(8-11-29)30-15-18-6-1-2-9-26-18/h1-6,9,12,19H,7-8,10-11,13-15H2
• InChIKey: MHOBYQPLAXVRMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 2-({[1-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)-4-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): 2.3500493
• LogD (pH = 7.4): 3.5609546
• Log P: 3.6538584
• 摩尔折射率: 110.2728 cm^3
• 极化性: 40.931576 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: 2.57
• LOG S: -4.7
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7