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

• ChemBase编号: 551570
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: n1c([nH]nc1CCNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC)N
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCCc1n[nH]c(n1)N
• InChI: InChI=1S/C18H26N6O3/c1-24-9-6-13(7-10-24)27-14-4-3-12(11-15(14)26-2)17(25)20-8-5-16-21-18(19)23-22-16/h3-4,11,13H,5-10H2,1-2H3,(H,20,25)(H3,19,21,22,23)
• InChIKey: QJPXILFHJXWCOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.743352
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.297731
• LogD (pH = 7.4): -0.5172963
• Log P: -0.10703836
• 摩尔折射率: 104.2685 cm^3
• 极化性: 38.58401 Å^3
• 极化表面积: 118.39 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: 3
• Log P: 0.05
• LOG S: -3.28
• 极化表面积: 118.39 Å^2
• 可自由旋转的化学键: 7