4-(1H-pyrazol-4-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 706716
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)CCCc1c[nH]nc1
• InChI: InChI=1S/C16H26N4OS/c21-16(3-1-2-14-12-17-18-13-14)20-6-4-15(5-7-20)19-8-10-22-11-9-19/h12-13,15H,1-11H2,(H,17,18)
• InChIKey: HUIBHYHFOXLVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-4-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(1H-pyrazol-4-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]butan-1-one
• 别名: 4-{1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• Acid pKa: 14.318201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1285777
• LogD (pH = 7.4): -0.39949504
• Log P: 0.8326898
• 摩尔折射率: 92.6818 cm^3
• 极化性: 35.415863 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.73
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5