N-[3-(3-methoxyphenyl)phenyl]-1-[2-(1H-1,2,4-triazol-1-yl)acetyl]piperidine-2-carboxamide

• ChemBase编号: 792787
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: N1(C(=O)Cn2ncnc2)C(C(=O)Nc2cc(c3cc(OC)ccc3)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCCCN1C(=O)Cn1cncn1
• InChI: InChI=1S/C23H25N5O3/c1-31-20-9-5-7-18(13-20)17-6-4-8-19(12-17)26-23(30)21-10-2-3-11-28(21)22(29)14-27-16-24-15-25-27/h4-9,12-13,15-16,21H,2-3,10-11,14H2,1H3,(H,26,30)
• InChIKey: SWTYZSZAUKMJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methoxyphenyl)phenyl]-1-[2-(1H-1,2,4-triazol-1-yl)acetyl]piperidine-2-carboxamide
• IUPAC传统名: N-[3-(3-methoxyphenyl)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-2-carboxamide
• 别名: N-(3'-methoxy-3-biphenylyl)-1-(1H-1,2,4-triazol-1-ylacetyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.2154665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.296936
• LogD (pH = 7.4): 2.2971375
• Log P: 2.2971408
• 摩尔折射率: 129.6843 cm^3
• 极化性: 45.715572 Å^3
• 极化表面积: 89.35 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: 3.5
• LOG S: -4.86
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5