2-[2-(1H-imidazol-1-yl)ethyl]-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase编号: 396512
• 分子式: C21H24F3N5O
• 平均质量: 419.4433696
• 单一同位素质量: 419.19329507
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1C(CCn2cncc2)CCCC1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCCCC1CCn1cncc1)(F)F
• InChI: InChI=1S/C21H24F3N5O/c22-21(23,24)17-5-3-4-16(12-17)13-19-26-20(30-27-19)14-29-9-2-1-6-18(29)7-10-28-11-8-25-15-28/h3-5,8,11-12,15,18H,1-2,6-7,9-10,13-14H2
• InChIKey: XAOXPBRLOLMKSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.195034
• LogD (pH = 7.4): 3.4187891
• Log P: 3.862048
• 摩尔折射率: 108.4819 cm^3
• 极化性: 39.720894 Å^3
• 极化表面积: 59.98 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: 3.59
• LOG S: -4.27
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7