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

• ChemBase编号: 607706
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1nc(c2cc(cc(c2)CCC2NCCCC2)O)ccc1N1CCCC1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccc(nn1)N1CCCC1
• InChI: InChI=1S/C21H28N4O/c26-19-14-16(6-7-18-5-1-2-10-22-18)13-17(15-19)20-8-9-21(24-23-20)25-11-3-4-12-25/h8-9,13-15,18,22,26H,1-7,10-12H2
• InChIKey: VWZMHBWIABUHBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.557967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5841502
• LogD (pH = 7.4): 1.1707584
• Log P: 2.9658012
• 摩尔折射率: 107.2088 cm^3
• 极化性: 41.51208 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -2.54
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5