N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 529439
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1nnn(c1)CC1CCCNC1)C
• InChI: InChI=1S/C18H26N6O2/c1-12-7-13(2)21-18(26-3)15(12)9-20-17(25)16-11-24(23-22-16)10-14-5-4-6-19-8-14/h7,11,14,19H,4-6,8-10H2,1-3H3,(H,20,25)
• InChIKey: ZIXSPNCSVCPICB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.994571
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0428705
• LogD (pH = 7.4): -1.5458014
• Log P: 1.2146909
• 摩尔折射率: 110.6622 cm^3
• 极化性: 37.484196 Å^3
• 极化表面积: 93.96 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: 2
• Log P: 1.19
• LOG S: -2.83
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6