3-methoxy-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 523957
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1c(n(nc1)C)CCNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCCc1ncnn1C
• InChI: InChI=1S/C19H27N5O3/c1-23-10-7-15(8-11-23)27-16-5-4-14(12-17(16)26-3)19(25)20-9-6-18-21-13-22-24(18)2/h4-5,12-13,15H,6-11H2,1-3H3,(H,20,25)
• InChIKey: ZQLKGDXKZXJGPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-methoxy-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.69903
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.29543
• LogD (pH = 7.4): -0.5358083
• Log P: 0.5350185
• 摩尔折射率: 115.1271 cm^3
• 极化性: 39.192654 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 0.43
• LOG S: -2.29
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7