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

• ChemBase编号: 463286
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1c([nH]nc1)SCCNC(=O)CN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C17H23N5OS/c23-16(18-8-10-24-17-19-13-20-21-17)12-22-9-4-7-15(11-22)14-5-2-1-3-6-14/h1-3,5-6,13,15H,4,7-12H2,(H,18,23)(H,19,20,21)
• InChIKey: USRWZJXUEXKZTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.115357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.013965287
• LogD (pH = 7.4): 1.3096867
• Log P: 1.2077103
• 摩尔折射率: 98.8861 cm^3
• 极化性: 37.42216 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.96
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7