1-(4-cyclohexylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 345993
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCCC1)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H28N4O/c22-17(8-4-5-15-13-18-19-14-15)21-11-9-20(10-12-21)16-6-2-1-3-7-16/h13-14,16H,1-12H2,(H,18,19)
• InChIKey: YFDSEKYNFODVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclohexylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-(4-cyclohexylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 1-cyclohexyl-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazine

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): -0.5880599
• LogD (pH = 7.4): 1.1855944
• Log P: 2.091115
• 摩尔折射率: 88.9349 cm^3
• 极化性: 34.19307 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: 2.4
• LOG S: -3.47
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5