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

• ChemBase编号: 450693
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1nc([nH]c1CCNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C19H27N5O3/c1-13-21-18(23-22-13)6-9-20-19(25)14-4-5-16(17(12-14)26-3)27-15-7-10-24(2)11-8-15/h4-5,12,15H,6-11H2,1-3H3,(H,20,25)(H,21,22,23)
• InChIKey: KJFKVWKLGBTGHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.860079
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9937763
• LogD (pH = 7.4): -1.2544935
• Log P: -0.16217887
• 摩尔折射率: 104.6613 cm^3
• 极化性: 39.204445 Å^3
• 极化表面积: 92.37 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: 0.56
• LOG S: -2.4
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 7