1-(oxan-4-yl)-4-(3-propyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 832884
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(C(=O)N2CCN(CC2)C2CCOCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C16H26N4O2/c1-2-3-13-12-15(18-17-13)16(21)20-8-6-19(7-9-20)14-4-10-22-11-5-14/h12,14H,2-11H2,1H3,(H,17,18)
• InChIKey: DVFWXNZGQAKDPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-4-(3-propyl-1H-pyrazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(oxan-4-yl)-4-(5-propyl-2H-pyrazole-3-carbonyl)piperazine
• 别名: 1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-4-(tetrahydro-2H-pyran-4-yl)piperazine

理论计算性质

JChem

• Acid pKa: 9.769553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4824339
• LogD (pH = 7.4): 0.18140511
• Log P: 0.5802037
• 摩尔折射率: 86.8397 cm^3
• 极化性: 32.77225 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.82
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4