N-(2-hydroxyethyl)-1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 610617
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(SC)cc2)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H25N5O2S/c1-26-16-6-4-14(5-7-16)11-22-9-2-3-15(12-22)23-13-17(20-21-23)18(25)19-8-10-24/h4-7,13,15,24H,2-3,8-12H2,1H3,(H,19,25)
• InChIKey: UCAOJJWDZYSNAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-{1-[4-(methylthio)benzyl]-3-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693478
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.69678205
• LogD (pH = 7.4): 1.0443681
• Log P: 1.627194
• 摩尔折射率: 115.8156 cm^3
• 极化性: 39.66317 Å^3
• 极化表面积: 83.28 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: 1.17
• LOG S: -3.68
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6