3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 717321
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1nc(c2cc(cc(c2)CCC2NCCCC2)O)ccc1N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(nn1)c1cc(O)cc(c1)CCC1CCCCN1
• InChI: InChI=1S/C22H31N5O/c1-26-10-12-27(13-11-26)22-8-7-21(24-25-22)18-14-17(15-20(28)16-18)5-6-19-4-2-3-9-23-19/h7-8,14-16,19,23,28H,2-6,9-13H2,1H3
• InChIKey: HBZPPZFRFWPAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.560259
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8299615
• LogD (pH = 7.4): 0.32894045
• Log P: 2.4061396
• 摩尔折射率: 115.7179 cm^3
• 极化性: 44.88001 Å^3
• 极化表面积: 64.52 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: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -2.23
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5