1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 435517
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)CCCn2ncnc2)CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C19H24N4O2S/c1-26-17-8-3-2-7-16(17)19(25)15-6-4-10-22(12-15)18(24)9-5-11-23-14-20-13-21-23/h2-3,7-8,13-15H,4-6,9-12H2,1H3
• InChIKey: RQOYZDIYNKKLNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: [2-(methylthio)phenyl]{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.090027
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.969882
• LogD (pH = 7.4): 1.9701242
• Log P: 1.9701273
• 摩尔折射率: 116.094 cm^3
• 极化性: 39.692173 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 2.35
• LOG S: -3.11
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6