1-{3-[(methylsulfanyl)methyl]piperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 672715
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C14H23N3OS/c1-19-11-13-5-3-7-17(10-13)14(18)6-2-4-12-8-15-16-9-12/h8-9,13H,2-7,10-11H2,1H3,(H,15,16)
• InChIKey: QRRRRSMAFYOTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(methylsulfanyl)methyl]piperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-{3-[(methylsulfanyl)methyl]piperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 3-[(methylthio)methyl]-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9031767
• LogD (pH = 7.4): 1.9033188
• Log P: 1.9033207
• 摩尔折射率: 80.9937 cm^3
• 极化性: 30.932013 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.79
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6