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

• ChemBase编号: 759780
• 分子式: C22H22FN5O3
• 平均质量: 423.4401832
• 单一同位素质量: 423.17066781
• SMILES: N1(C(=O)Cn2ncnc2)C(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)Cn1cncn1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C22H22FN5O3/c23-18-5-1-2-7-20(18)31-17-10-8-16(9-11-17)26-22(30)19-6-3-4-12-28(19)21(29)13-27-15-24-14-25-27/h1-2,5,7-11,14-15,19H,3-4,6,12-13H2,(H,26,30)
• InChIKey: VVVVUQINMDECES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.664209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4503713
• LogD (pH = 7.4): 2.450573
• Log P: 2.4505758
• 摩尔折射率: 124.5421 cm^3
• 极化性: 42.304108 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: 3.71
• LOG S: -4.54
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6