1-(4-aminopyrimidin-2-yl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 593198
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C1(C(=O)O)(CN(c2nc(ccn2)N)CCC1)Cc1c(C)cccc1
• Canonical SMILES: Nc1ccnc(n1)N1CCCC(C1)(Cc1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H22N4O2/c1-13-5-2-3-6-14(13)11-18(16(23)24)8-4-10-22(12-18)17-20-9-7-15(19)21-17/h2-3,5-7,9H,4,8,10-12H2,1H3,(H,23,24)(H2,19,20,21)
• InChIKey: OATRXFXBCMGOIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminopyrimidin-2-yl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(4-aminopyrimidin-2-yl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid
• 别名: 1-(4-aminopyrimidin-2-yl)-3-(2-methylbenzyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.139862
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7987024
• LogD (pH = 7.4): 1.3682004
• Log P: 1.7717671
• 摩尔折射率: 94.5769 cm^3
• 极化性: 34.85194 Å^3
• 极化表面积: 92.34 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: 2
• Log P: 3.83
• LOG S: -4.46
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4