2-[4-(3-hydroxypropyl)phenyl]-2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 373961
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(c2nc(ccc2)C)CCN(C(C(=O)O)c2ccc(cc2)CCCO)CC1
• Canonical SMILES: OCCCc1ccc(cc1)C(C(=O)O)N1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C21H27N3O3/c1-16-4-2-6-19(22-16)23-11-13-24(14-12-23)20(21(26)27)18-9-7-17(8-10-18)5-3-15-25/h2,4,6-10,20,25H,3,5,11-15H2,1H3,(H,26,27)
• InChIKey: GPGGSGYQTHBLPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-hydroxypropyl)phenyl]-2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: [4-(3-hydroxypropyl)phenyl][4-(6-methylpyridin-2-yl)piperazin-1-yl]acetic acid
• 别名: [4-(3-hydroxypropyl)phenyl][4-(6-methylpyridin-2-yl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.3053018
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.75176257
• LogD (pH = 7.4): 0.039244708
• Log P: 0.011379111
• 摩尔折射率: 105.8992 cm^3
• 极化性: 40.34864 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.57
• LOG S: -6.16
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7