2-[2-(propan-2-yloxy)phenyl]-2-[4-(pyridin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 643208
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(N2CCN(c3ncccc3)CC2)C(=O)O)c(OC(C)C)cccc1
• Canonical SMILES: CC(Oc1ccccc1C(N1CCN(CC1)c1ccccn1)C(=O)O)C
• InChI: InChI=1S/C20H25N3O3/c1-15(2)26-17-8-4-3-7-16(17)19(20(24)25)23-13-11-22(12-14-23)18-9-5-6-10-21-18/h3-10,15,19H,11-14H2,1-2H3,(H,24,25)
• InChIKey: DHQWWAJXVIJZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yloxy)phenyl]-2-[4-(pyridin-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (2-isopropoxyphenyl)[4-(pyridin-2-yl)piperazin-1-yl]acetic acid
• 别名: (2-isopropoxyphenyl)(4-pyridin-2-ylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.944139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.076481
• LogD (pH = 7.4): 0.33580238
• Log P: 1.1204298
• 摩尔折射率: 100.7664 cm^3
• 极化性: 38.717747 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -6.64
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6