3-benzyl-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid

• ChemBase编号: 359989
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C1(CN(c2nc(ncc2CCC)C)CCC1)(C(=O)O)Cc1ccccc1
• Canonical SMILES: CCCc1cnc(nc1N1CCCC(C1)(Cc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C21H27N3O2/c1-3-8-18-14-22-16(2)23-19(18)24-12-7-11-21(15-24,20(25)26)13-17-9-5-4-6-10-17/h4-6,9-10,14H,3,7-8,11-13,15H2,1-2H3,(H,25,26)
• InChIKey: LDIMCJAJFMOCSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-benzyl-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid
• 别名: 3-benzyl-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.78

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.2675624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.348091
• LogD (pH = 7.4): 2.2047753
• Log P: 3.3918743
• 摩尔折射率: 103.7569 cm^3
• 极化性: 39.15156 Å^3
• 极化表面积: 66.32 Å^2