2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 657777
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C17H23N5O2S/c1-2-15-19-17(21-20-15)25-12-16(23)22-8-4-6-14(10-22)24-11-13-5-3-7-18-9-13/h3,5,7,9,14H,2,4,6,8,10-12H2,1H3,(H,19,20,21)
• InChIKey: LROHUMNFKLHNRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 3-{[(1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• Acid pKa: 8.246461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7506094
• LogD (pH = 7.4): 1.7550538
• Log P: 1.8119873
• 摩尔折射率: 98.9612 cm^3
• 极化性: 37.551983 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.74
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7