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

• ChemBase编号: 313498
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(nc(on1)CN1CCC(CC1)COC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COCC1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-27-17-18-12-14-26(15-13-18)16-21-24-23(25-28-21)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,18,22H,12-17H2,1H3
• InChIKey: XYPQCOBQQQTCFN-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-(methoxymethyl)piperidine
• IUPAC传统名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(methoxymethyl)piperidine
• 别名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7344513
• LogD (pH = 7.4): 4.10047
• Log P: 4.2464437
• 摩尔折射率: 111.8531 cm^3
• 极化性: 42.59937 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.03
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6