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

• ChemBase编号: 533984
• 分子式: C21H21F3N4O2
• 平均质量: 418.4122496
• 单一同位素质量: 418.16166059
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCC(CC1)Oc1cccnc1)(F)F
• InChI: InChI=1S/C21H21F3N4O2/c22-21(23,24)16-4-1-3-15(11-16)12-19-26-20(30-27-19)14-28-9-6-17(7-10-28)29-18-5-2-8-25-13-18/h1-5,8,11,13,17H,6-7,9-10,12,14H2
• InChIKey: CIDVYENYGPVCJH-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-4-yl}oxy)pyridine
• IUPAC传统名: 3-({1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}oxy)pyridine
• 别名: 3-{[1-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)-4-piperidinyl]oxy}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4817662
• LogD (pH = 7.4): 3.4433773
• Log P: 3.4866164
• 摩尔折射率: 105.6911 cm^3
• 极化性: 39.09996 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.14
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6