4-[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 489729
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: n1n(cc(n1)CCO)C1CCN(C(=O)Nc2cc(SC)ccc2)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)C(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C17H23N5O2S/c1-25-16-4-2-3-13(11-16)18-17(24)21-8-5-15(6-9-21)22-12-14(7-10-23)19-20-22/h2-4,11-12,15,23H,5-10H2,1H3,(H,18,24)
• InChIKey: DKUALFDKMMOKCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[4-(2-hydroxyethyl)-1,2,3-triazol-1-yl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 4-[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]-N-[3-(methylthio)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.195556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3609775
• LogD (pH = 7.4): 1.3609807
• Log P: 1.3609815
• 摩尔折射率: 111.9245 cm^3
• 极化性: 37.64057 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.73
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5