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

• ChemBase编号: 654587
• 分子式: C17H31N5OS
• 平均质量: 353.52594
• 单一同位素质量: 353.22493164
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CCC(CC1)N(CCC)CCC
• Canonical SMILES: CCCN(C1CCN(CC1)C(=O)CSc1[nH]nc(n1)CC)CCC
• InChI: InChI=1S/C17H31N5OS/c1-4-9-21(10-5-2)14-7-11-22(12-8-14)16(23)13-24-17-18-15(6-3)19-20-17/h14H,4-13H2,1-3H3,(H,18,19,20)
• InChIKey: YVGVOZHOVZPBTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dipropylamino)piperidin-1-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[4-(dipropylamino)piperidin-1-yl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-N,N-dipropylpiperidin-4-amine

理论计算性质

JChem

• Acid pKa: 8.244964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88219583
• LogD (pH = 7.4): -0.07220955
• Log P: 0.71606344
• 摩尔折射率: 102.2471 cm^3
• 极化性: 38.87834 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.81
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9