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

• ChemBase编号: 637113
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(c2nnc(c3c(OC)cccc3)cc2)CCC(N2CCCC2)CC1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C20H26N4O/c1-25-19-7-3-2-6-17(19)18-8-9-20(22-21-18)24-14-10-16(11-15-24)23-12-4-5-13-23/h2-3,6-9,16H,4-5,10-15H2,1H3
• InChIKey: XHJCSHSXDLEWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-6-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyridazine
• IUPAC传统名: 3-(2-methoxyphenyl)-6-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyridazine
• 别名: 3-(2-methoxyphenyl)-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6446077
• LogD (pH = 7.4): 0.4686267
• Log P: 2.7863128
• 摩尔折射率: 102.726 cm^3
• 极化性: 39.82443 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: 2.33
• LOG S: -2.65
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4