N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 702437
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n1(c2nc(C(=O)NC3CN(Cc4sccc4)CCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C18H20N6OS/c25-18(16-6-1-7-17(22-16)24-12-19-20-13-24)21-14-4-2-8-23(10-14)11-15-5-3-9-26-15/h1,3,5-7,9,12-14H,2,4,8,10-11H2,(H,21,25)
• InChIKey: CWCSLLPKGHUQSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[1-(2-thienylmethyl)piperidin-3-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.062815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55666727
• LogD (pH = 7.4): 1.1774749
• Log P: 1.734474
• 摩尔折射率: 112.7151 cm^3
• 极化性: 37.925476 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.48
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5