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

• ChemBase编号: 379589
• 分子式: C22H21F3N4O2
• 平均质量: 430.4229496
• 单一同位素质量: 430.16166059
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H21F3N4O2/c23-22(24,25)17-7-3-5-15(11-17)12-19-27-20(31-28-19)14-29-10-4-6-16(13-29)21(30)18-8-1-2-9-26-18/h1-3,5,7-9,11,16H,4,6,10,12-14H2
• InChIKey: VYCYPOHAAHIFNH-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]piperidine-3-carbonyl}pyridine
• IUPAC传统名: 2-{1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl}pyridine
• 别名: 2-pyridinyl[1-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.381616
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3185241
• LogD (pH = 7.4): 4.052008
• Log P: 4.077187
• 摩尔折射率: 109.3799 cm^3
• 极化性: 40.317932 Å^3
• 极化表面积: 72.12 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: 3.73
• LOG S: -4.32
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6