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

• ChemBase编号: 861797
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c1(nc(on1)CN1CC(C(=O)c2n(ccn2)C)CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H27N5O2/c1-30-16-14-27-26(30)24(32)21-13-8-15-31(17-21)18-22-28-25(29-33-22)23(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,14,16,21,23H,8,13,15,17-18H2,1H3
• InChIKey: ZTCVYDIRMYVKBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7925005
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.441173
• LogD (pH = 7.4): 4.187622
• Log P: 4.213375
• 摩尔折射率: 127.9333 cm^3
• 极化性: 48.295044 Å^3
• 极化表面积: 77.05 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: 7
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.47
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7