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

• ChemBase编号: 599733
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: n1[nH]c(cn1)SCCNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C18H25N5O3S/c1-23-8-5-14(6-9-23)26-15-4-3-13(11-16(15)25-2)18(24)19-7-10-27-17-12-20-22-21-17/h3-4,11-12,14H,5-10H2,1-2H3,(H,19,24)(H,20,21,22)
• InChIKey: JNOCWFCGHQFCGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.508921
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8682154
• LogD (pH = 7.4): -0.31893027
• Log P: -0.14311452
• 摩尔折射率: 106.7594 cm^3
• 极化性: 40.50422 Å^3
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.29
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 8