3-(2-methoxyphenyl)-6-[4-(piperidin-1-yl)piperidin-1-yl]pyridazine

• ChemBase编号: 499846
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(c2nnc(c3c(OC)cccc3)cc2)CCC(N2CCCCC2)CC1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C21H28N4O/c1-26-20-8-4-3-7-18(20)19-9-10-21(23-22-19)25-15-11-17(12-16-25)24-13-5-2-6-14-24/h3-4,7-10,17H,2,5-6,11-16H2,1H3
• InChIKey: UTKDSPLWDPADKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-6-[4-(piperidin-1-yl)piperidin-1-yl]pyridazine
• IUPAC传统名: 3-(2-methoxyphenyl)-6-[4-(piperidin-1-yl)piperidin-1-yl]pyridazine
• 别名: 1'-[6-(2-methoxyphenyl)pyridazin-3-yl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17696427
• LogD (pH = 7.4): 1.0376313
• Log P: 3.2308815
• 摩尔折射率: 107.327 cm^3
• 极化性: 41.67023 Å^3
• 极化表面积: 41.49 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: 2.89
• LOG S: -3.23
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4