1-(1-methylpiperidin-4-yl)-4-(1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 643854
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: C(=O)(c1c[nH]nc1)N1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C14H23N5O/c1-17-4-2-13(3-5-17)18-6-8-19(9-7-18)14(20)12-10-15-16-11-12/h10-11,13H,2-9H2,1H3,(H,15,16)
• InChIKey: KHFZFUONXDPMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-4-(1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-4-(1H-pyrazole-4-carbonyl)piperazine
• 别名: 1-(1-methylpiperidin-4-yl)-4-(1H-pyrazol-4-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 10.024047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3313007
• LogD (pH = 7.4): -2.2675552
• Log P: -0.91559684
• 摩尔折射率: 80.1184 cm^3
• 极化性: 29.993425 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.07
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 2