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

• ChemBase编号: 476318
• 分子式: C22H29F3N4O2
• 平均质量: 438.4864696
• 单一同位素质量: 438.22426085
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H29F3N4O2/c23-22(24,25)18-5-1-3-16(11-18)12-20-26-21(31-27-20)14-28-9-6-19(7-10-28)29-8-2-4-17(13-29)15-30/h1,3,5,11,17,19,30H,2,4,6-10,12-15H2
• InChIKey: WKTYLAROLUFDNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.43145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7884118
• LogD (pH = 7.4): 0.4447929
• Log P: 2.93756
• 摩尔折射率: 113.7584 cm^3
• 极化性: 42.168076 Å^3
• 极化表面积: 65.63 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: 1
• Log P: 1.57
• LOG S: -3.83
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6