3-(2-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyridazine

• ChemBase编号: 852789
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1nc(c2c(OC)cccc2)ccc1N1CCC(CC1)C
• Canonical SMILES: COc1ccccc1c1ccc(nn1)N1CCC(CC1)C
• InChI: InChI=1S/C17H21N3O/c1-13-9-11-20(12-10-13)17-8-7-15(18-19-17)14-5-3-4-6-16(14)21-2/h3-8,13H,9-12H2,1-2H3
• InChIKey: DXYIPIYIRSPBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyridazine
• IUPAC传统名: 3-(2-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyridazine
• 别名: 3-(2-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.488137
• LogD (pH = 7.4): 3.4910572
• Log P: 3.4910946
• 摩尔折射率: 86.4245 cm^3
• 极化性: 33.50301 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.84
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3