1-(oxan-4-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 602264
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: n1[nH]c(cn1)SCCNC(=O)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H25N5O2S/c21-15(16-5-9-23-14-10-17-19-18-14)12-2-1-6-20(11-12)13-3-7-22-8-4-13/h10,12-13H,1-9,11H2,(H,16,21)(H,17,18,19)
• InChIKey: UPIWGAMOIYAVQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(oxan-4-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]piperidine-3-carboxamide
• 别名: 1-(tetrahydro-2H-pyran-4-yl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.562224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3883755
• LogD (pH = 7.4): -2.2643378
• Log P: -1.8724353
• 摩尔折射率: 91.7592 cm^3
• 极化性: 35.264267 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.33
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6