1-(4-aminopyrimidin-2-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid

• ChemBase编号: 320112
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nc(ccn1)N)N1CC(C(=O)O)(CCc2ccccc2)CCC1
• Canonical SMILES: Nc1ccnc(n1)N1CCCC(C1)(CCc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H22N4O2/c19-15-8-11-20-17(21-15)22-12-4-9-18(13-22,16(23)24)10-7-14-5-2-1-3-6-14/h1-3,5-6,8,11H,4,7,9-10,12-13H2,(H,23,24)(H2,19,20,21)
• InChIKey: XGHVNXGQYXCNHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminopyrimidin-2-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(4-aminopyrimidin-2-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid
• 别名: 1-(4-aminopyrimidin-2-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1242323
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7287964
• LogD (pH = 7.4): 1.2986989
• Log P: 1.7020799
• 摩尔折射率: 94.1367 cm^3
• 极化性: 34.928207 Å^3
• 极化表面积: 92.34 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: 4
• 质子供体: 2
• Log P: 3.8
• LOG S: -4.43
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5