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

• ChemBase编号: 447347
• 分子式: C21H21F3N4O
• 平均质量: 402.4128496
• 单一同位素质量: 402.16674597
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCC(CC1)c1ccncc1)(F)F
• InChI: InChI=1S/C21H21F3N4O/c22-21(23,24)18-3-1-2-15(12-18)13-19-26-20(29-27-19)14-28-10-6-17(7-11-28)16-4-8-25-9-5-16/h1-5,8-9,12,17H,6-7,10-11,13-14H2
• InChIKey: NKGPKGBJGOADMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3078668
• LogD (pH = 7.4): 3.9455698
• Log P: 4.115068
• 摩尔折射率: 104.4925 cm^3
• 极化性: 38.291748 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.74
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5