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

• ChemBase编号: 338116
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n1(c2ncc(C(=O)NC3CN(Cc4sccc4)CCC3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C18H20N6OS/c25-18(14-5-6-17(19-9-14)24-12-20-21-13-24)22-15-3-1-7-23(10-15)11-16-4-2-8-26-16/h2,4-6,8-9,12-13,15H,1,3,7,10-11H2,(H,22,25)
• InChIKey: DHVOAPDMPMZPBR-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-3-carboxamide
• IUPAC传统名: N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[1-(2-thienylmethyl)piperidin-3-yl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• 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
• Acid pKa: 14.50102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.98374754
• LogD (pH = 7.4): 0.75935495
• Log P: 1.3486236
• 摩尔折射率: 113.0871 cm^3
• 极化性: 37.92033 Å^3

Provided by Chembridge

• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.66