N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 619306
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C19H28N6O2/c1-13-10-21-16(14(2)18(13)27-3)11-22-19(26)17-12-25(24-23-17)9-7-15-6-4-5-8-20-15/h10,12,15,20H,4-9,11H2,1-3H3,(H,22,26)
• InChIKey: WHCUEJOIZJIVMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.629868
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6442704
• LogD (pH = 7.4): -1.3301296
• Log P: 1.3593887
• 摩尔折射率: 114.8026 cm^3
• 极化性: 39.31748 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.78
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7