1-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase编号: 333221
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c1(nc(on1)CN1CC(C(=O)CC(C)C)CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)Cc1onc(n1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C26H31N3O2/c1-19(2)16-23(30)22-14-9-15-29(17-22)18-24-27-26(28-31-24)25(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,19,22,25H,9,14-18H2,1-2H3
• InChIKey: OAHXQKIREIGKSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-3-methylbutan-1-one
• IUPAC传统名: 1-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-3-methylbutan-1-one
• 别名: 1-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)-3-methyl-1-butanone

理论计算性质

JChem

• Acid pKa: 19.588154
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9482713
• LogD (pH = 7.4): 5.867001
• Log P: 5.909471
• 摩尔折射率: 124.1151 cm^3
• 极化性: 47.50843 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -4.97
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7