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

• ChemBase编号: 429405
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: n1c(noc1CNC(=O)C1CN(C(=O)CC1)Cc1c(OC)cccc1)c1ccccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H24N4O4/c1-30-19-10-6-5-9-17(19)14-27-15-18(11-12-21(27)28)23(29)24-13-20-25-22(26-31-20)16-7-3-2-4-8-16/h2-10,18H,11-15H2,1H3,(H,24,29)
• InChIKey: QJRXTYWXYLWHNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.760734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5437682
• LogD (pH = 7.4): 2.5437667
• Log P: 2.5437684
• 摩尔折射率: 125.603 cm^3
• 极化性: 44.25645 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.85
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6