1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 332814
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(nc(on1)CN1CC(C(=O)N(CC)CC)CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1onc(n1)C(c1ccccc1)c1ccccc1)CC
• InChI: InChI=1S/C26H32N4O2/c1-3-30(4-2)26(31)22-16-11-17-29(18-22)19-23-27-25(28-32-23)24(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,22,24H,3-4,11,16-19H2,1-2H3
• InChIKey: VHBUXPQPWPHODX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8774002
• LogD (pH = 7.4): 4.309465
• Log P: 4.4866996
• 摩尔折射率: 127.9003 cm^3
• 极化性: 48.63917 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.68
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6