1-[(3-methoxyphenyl)methyl]-6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 702348
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: n1c(noc1CCNC(=O)C1CN(C(=O)CC1)Cc1cc(OC)ccc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C24H26N4O4/c1-31-20-9-5-6-17(14-20)15-28-16-19(10-11-22(28)29)24(30)25-13-12-21-26-23(27-32-21)18-7-3-2-4-8-18/h2-9,14,19H,10-13,15-16H2,1H3,(H,25,30)
• InChIKey: YOIBIXRWFSCPRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.150151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7345486
• LogD (pH = 7.4): 2.7345488
• Log P: 2.7345488
• 摩尔折射率: 130.3024 cm^3
• 极化性: 46.095085 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.08
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7