4-benzyl-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 520849
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(C(=O)O)(Cc2ccccc2)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H27N3O2/c1-3-7-18-22-16(2)14-19(23-18)24-12-10-21(11-13-24,20(25)26)15-17-8-5-4-6-9-17/h4-6,8-9,14H,3,7,10-13,15H2,1-2H3,(H,25,26)
• InChIKey: YIGWXBHCENEJOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-benzyl-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-benzyl-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.104209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4618247
• LogD (pH = 7.4): 1.8893765
• Log P: 2.470316
• 摩尔折射率: 103.4871 cm^3
• 极化性: 39.150352 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.76
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6