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

• ChemBase编号: 862251
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1(nc(on1)CN1CCC(CC1)CCCOC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COCCCC1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H31N3O2/c1-29-18-8-9-20-14-16-28(17-15-20)19-23-26-25(27-30-23)24(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-7,10-13,20,24H,8-9,14-19H2,1H3
• InChIKey: YKAIAILFSZKLHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.368034
• LogD (pH = 7.4): 4.8236613
• Log P: 5.0139523
• 摩尔折射率: 121.1321 cm^3
• 极化性: 46.28674 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.68
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8