2-(2,3-dihydro-1-benzofuran-7-yl)-2-[4-(pyridin-3-yloxy)piperidin-1-yl]acetic acid

• ChemBase编号: 668762
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(C(N2CCC(CC2)Oc2cnccc2)C(=O)O)c2OCCc2ccc1
• Canonical SMILES: OC(=O)C(c1cccc2c1OCC2)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H22N2O4/c23-20(24)18(17-5-1-3-14-8-12-25-19(14)17)22-10-6-15(7-11-22)26-16-4-2-9-21-13-16/h1-5,9,13,15,18H,6-8,10-12H2,(H,23,24)
• InChIKey: APZXWPNYIHOTGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1-benzofuran-7-yl)-2-[4-(pyridin-3-yloxy)piperidin-1-yl]acetic acid
• IUPAC传统名: 2,3-dihydro-1-benzofuran-7-yl[4-(pyridin-3-yloxy)piperidin-1-yl]acetic acid
• 别名: 2,3-dihydro-1-benzofuran-7-yl[4-(pyridin-3-yloxy)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.98395455
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8487087
• LogD (pH = 7.4): -0.8285617
• Log P: -0.81574404
• 摩尔折射率: 96.0307 cm^3
• 极化性: 37.459167 Å^3
• 极化表面积: 71.89 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: 6
• 质子供体: 1
• Log P: 2.66
• LOG S: -6.13
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5