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

• ChemBase编号: 401108
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(C(N2CCC(CC2)OCc2cnccc2)C(=O)O)c2OCCc2ccc1
• Canonical SMILES: OC(=O)C(c1cccc2c1OCC2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H24N2O4/c24-21(25)19(18-5-1-4-16-8-12-26-20(16)18)23-10-6-17(7-11-23)27-14-15-3-2-9-22-13-15/h1-5,9,13,17,19H,6-8,10-12,14H2,(H,24,25)
• InChIKey: MOZRPGVKTSWSEO-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-ylmethoxy)piperidin-1-yl]acetic acid
• IUPAC传统名: 2,3-dihydro-1-benzofuran-7-yl[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid
• 别名: 2,3-dihydro-1-benzofuran-7-yl[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.1240227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.82843286
• LogD (pH = 7.4): -0.7838971
• Log P: -0.7795228
• 摩尔折射率: 101.1346 cm^3
• 极化性: 39.3063 Å^3
• 极化表面积: 71.89 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: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.59
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6