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

• ChemBase编号: 678012
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(N2CCC(CC2)c2ccncc2)C(=O)O)c(OC(C)C)cccc1
• Canonical SMILES: CC(Oc1ccccc1C(N1CCC(CC1)c1ccncc1)C(=O)O)C
• InChI: InChI=1S/C21H26N2O3/c1-15(2)26-19-6-4-3-5-18(19)20(21(24)25)23-13-9-17(10-14-23)16-7-11-22-12-8-16/h3-8,11-12,15,17,20H,9-10,13-14H2,1-2H3,(H,24,25)
• InChIKey: NYYRYTVSVYDBJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3564752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30591235
• LogD (pH = 7.4): 0.53706217
• Log P: 0.53501785
• 摩尔折射率: 100.6899 cm^3
• 极化性: 39.33822 Å^3
• 极化表面积: 62.66 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: 2.99
• LOG S: -5.11
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6