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

• ChemBase编号: 714483
• 分子式: C27H31N5O
• 平均质量: 441.56794
• 单一同位素质量: 441.25286064
• SMILES: c1(nc(on1)CN1C(CCn2c(ncc2)C)CCCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1nccn1CCC1CCCCN1Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H31N5O/c1-21-28-16-19-31(21)18-15-24-14-8-9-17-32(24)20-25-29-27(30-33-25)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-13,16,19,24,26H,8-9,14-15,17-18,20H2,1H3
• InChIKey: SBYKHNLZKGQTON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8474674
• LogD (pH = 7.4): 4.325818
• Log P: 4.9153996
• 摩尔折射率: 131.6184 cm^3
• 极化性: 50.00353 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: 4.18
• LOG S: -5.13
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8