methyl 1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxylate

• ChemBase编号: 487951
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1nc(c2c(OC)cccc2)ccc1N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)c1ccc(nn1)c1ccccc1OC
• InChI: InChI=1S/C18H21N3O3/c1-23-16-6-4-3-5-14(16)15-7-8-17(20-19-15)21-11-9-13(10-12-21)18(22)24-2/h3-8,13H,9-12H2,1-2H3
• InChIKey: YYTSQVNIFPXNDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxylate
• 别名: methyl 1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5697584
• LogD (pH = 7.4): 2.5726767
• Log P: 2.5727139
• 摩尔折射率: 92.8849 cm^3
• 极化性: 36.076477 Å^3
• 极化表面积: 64.55 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: 0
• Log P: 1.75
• LOG S: -3.08
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5