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

• ChemBase编号: 502313
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(N2CCC(C(=O)O)(CC2)CCc2ccccc2)nccc1N
• Canonical SMILES: Nc1ccnc(n1)N1CCC(CC1)(CCc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H22N4O2/c19-15-7-11-20-17(21-15)22-12-9-18(10-13-22,16(23)24)8-6-14-4-2-1-3-5-14/h1-5,7,11H,6,8-10,12-13H2,(H,23,24)(H2,19,20,21)
• InChIKey: LKCVMPGLKAENCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.149543
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5741941
• LogD (pH = 7.4): 1.1447811
• Log P: 1.5471982
• 摩尔折射率: 94.2907 cm^3
• 极化性: 34.92823 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: 3.7
• LOG S: -4.34
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5