N-[2-(4-methoxyphenyl)phenyl]-1-(1,2,4-oxadiazol-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 596797
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2ncon2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1nocn1
• InChI: InChI=1S/C22H24N4O3/c1-28-18-10-8-16(9-11-18)19-6-2-3-7-20(19)24-22(27)17-5-4-12-26(13-17)14-21-23-15-29-25-21/h2-3,6-11,15,17H,4-5,12-14H2,1H3,(H,24,27)
• InChIKey: KVXYNSRKGNUQHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)phenyl]-1-(1,2,4-oxadiazol-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)phenyl]-1-(1,2,4-oxadiazol-3-ylmethyl)piperidine-3-carboxamide
• 别名: N-(4'-methoxybiphenyl-2-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.338059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.404773
• LogD (pH = 7.4): 3.2831233
• Log P: 3.3211048
• 摩尔折射率: 112.8321 cm^3
• 极化性: 43.37284 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.33
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6