methyl 2-{5-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate

• ChemBase编号: 363288
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)OC)CC2)c2OCCc2ccc1
• Canonical SMILES: COC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C20H23N3O4/c1-26-18(24)12-15-11-17(22-21-15)13-5-8-23(9-6-13)20(25)16-4-2-3-14-7-10-27-19(14)16/h2-4,11,13H,5-10,12H2,1H3,(H,21,22)
• InChIKey: NNBKZSGQWXRFOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{5-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate
• IUPAC传统名: methyl 2-{5-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate
• 别名: methyl {5-[1-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate

理论计算性质

JChem

• Acid pKa: 12.130294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7403117
• LogD (pH = 7.4): 1.7403601
• Log P: 1.7403687
• 摩尔折射率: 100.8348 cm^3
• 极化性: 37.92193 Å^3
• 极化表面积: 84.52 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.84
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 5