1-(2,5-dimethylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 789854
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(nc(ncc1C)C)N1CCC(C(=O)O)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CC1(CCN(CC1)c1nc(C)ncc1C)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-14-13-21-15(2)22-18(14)23-10-8-20(9-11-23,19(24)25)12-16-4-6-17(26-3)7-5-16/h4-7,13H,8-12H2,1-3H3,(H,24,25)
• InChIKey: FOJBZSIPJJZOMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,5-dimethylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
• 别名: 1-(2,5-dimethylpyrimidin-4-yl)-4-(4-methoxybenzyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0430574
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.994918
• LogD (pH = 7.4): 0.91174394
• Log P: 2.0475504
• 摩尔折射率: 101.1721 cm^3
• 极化性: 37.996487 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 2.81
• LOG S: -3.8
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5