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

• ChemBase编号: 718442
• 分子式: C26H25N3O2S
• 平均质量: 443.5606
• 单一同位素质量: 443.16674806
• SMILES: c1(nc(on1)CN1CC(C(=O)c2sccc2)CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccs1)C1CCCN(C1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H25N3O2S/c30-25(22-14-8-16-32-22)21-13-7-15-29(17-21)18-23-27-26(28-31-23)24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,8-12,14,16,21,24H,7,13,15,17-18H2
• InChIKey: VVFCHQURZFOWPP-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-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• 别名: (1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.350856
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0192127
• LogD (pH = 7.4): 5.63285
• Log P: 5.6504235
• 摩尔折射率: 127.4945 cm^3
• 极化性: 48.37507 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.77
• LOG S: -5.08
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7