3-(4-methylpiperazin-1-yl)-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridazine

• ChemBase编号: 386497
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: n1nc(c2ccc(C(N3CCCCC3)C)cc2)ccc1N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(nn1)c1ccc(cc1)C(N1CCCCC1)C
• InChI: InChI=1S/C22H31N5/c1-18(26-12-4-3-5-13-26)19-6-8-20(9-7-19)21-10-11-22(24-23-21)27-16-14-25(2)15-17-27/h6-11,18H,3-5,12-17H2,1-2H3
• InChIKey: QAZNPKVZLBWTCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylpiperazin-1-yl)-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridazine
• IUPAC传统名: 3-(4-methylpiperazin-1-yl)-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridazine
• 别名: 3-(4-methylpiperazin-1-yl)-6-[4-(1-piperidin-1-ylethyl)phenyl]pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7109815
• LogD (pH = 7.4): 1.0438706
• Log P: 3.566838
• 摩尔折射率: 114.4243 cm^3
• 极化性: 44.38829 Å^3
• 极化表面积: 35.5 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: 0
• Log P: 2.56
• LOG S: -3.04
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4