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

• ChemBase编号: 532672
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: n1[nH]c(cn1)SCCNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C16H21N5OS/c22-16(18-8-9-23-15-11-19-21-20-15)13-5-3-12(4-6-13)14-2-1-7-17-10-14/h3-6,11,14,17H,1-2,7-10H2,(H,18,22)(H,19,20,21)
• InChIKey: CFBDLHDOFBYDBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5622683
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7112145
• LogD (pH = 7.4): -0.6311799
• Log P: -0.26677778
• 摩尔折射率: 93.7259 cm^3
• 极化性: 35.35827 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.06
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6