3-[(2-methylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid

• ChemBase编号: 544364
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C1(C(=O)O)(CN(c2nnc(cc2)C)CCC1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)(Cc1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H23N3O2/c1-14-6-3-4-7-16(14)12-19(18(23)24)10-5-11-22(13-19)17-9-8-15(2)20-21-17/h3-4,6-9H,5,10-13H2,1-2H3,(H,23,24)
• InChIKey: FWSNMIIVAVJSHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-[(2-methylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid
• 别名: 3-(2-methylbenzyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.6375203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1864958
• LogD (pH = 7.4): 0.4909718
• Log P: 2.7504764
• 摩尔折射率: 95.5641 cm^3
• 极化性: 35.478306 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 2.8
• LOG S: -3.57
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4