N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 450262
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: C(=O)(N1C(c2nccs2)CCCC1)Nc1ccc(c2nnc([nH]2)C)cc1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)Nc1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C18H20N6OS/c1-12-20-16(23-22-12)13-5-7-14(8-6-13)21-18(25)24-10-3-2-4-15(24)17-19-9-11-26-17/h5-9,11,15H,2-4,10H2,1H3,(H,21,25)(H,20,22,23)
• InChIKey: DFNTVZFPJMJMBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
• 别名: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.570812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9107813
• LogD (pH = 7.4): 1.9121516
• Log P: 1.9124309
• 摩尔折射率: 113.1397 cm^3
• 极化性: 38.331028 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.9
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3