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

• ChemBase编号: 463887
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C1(C(=O)O)(CN(c2ncccn2)CCC1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CC1(CCCN(C1)c1ncccn1)C(=O)O
• InChI: InChI=1S/C18H21N3O2/c1-14-6-2-3-7-15(14)12-18(16(22)23)8-4-11-21(13-18)17-19-9-5-10-20-17/h2-3,5-7,9-10H,4,8,11-13H2,1H3,(H,22,23)
• InChIKey: WJPQSZRSCDTGCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.237587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3328066
• LogD (pH = 7.4): 0.6397079
• Log P: 3.3848279
• 摩尔折射率: 89.563 cm^3
• 极化性: 33.71008 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: 3.74
• LOG S: -4.27
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4