1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine

• ChemBase编号: 346245
• 分子式: C26H27N5O
• 平均质量: 425.52548
• 单一同位素质量: 425.22156051
• SMILES: c1(nc(on1)CN1CCN(c2nc(ccc2)C)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H27N5O/c1-20-9-8-14-23(27-20)31-17-15-30(16-18-31)19-24-28-26(29-32-24)25(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-14,25H,15-19H2,1H3
• InChIKey: BJISCGPOAPMEPU-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-(6-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• 别名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(6-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9704294
• LogD (pH = 7.4): 5.266506
• Log P: 5.3208714
• 摩尔折射率: 127.8563 cm^3
• 极化性: 47.988144 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.49
• LOG S: -5.62
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6