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

• ChemBase编号: 598899
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: C1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)OC)CC2)Oc2c(OC1)cccc2
• Canonical SMILES: COC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C20H23N3O5/c1-26-19(24)11-14-10-15(22-21-14)13-6-8-23(9-7-13)20(25)18-12-27-16-4-2-3-5-17(16)28-18/h2-5,10,13,18H,6-9,11-12H2,1H3,(H,21,22)
• InChIKey: CHXHKINGWGBINQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.024454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4035838
• LogD (pH = 7.4): 1.4036299
• Log P: 1.4036407
• 摩尔折射率: 100.5931 cm^3
• 极化性: 38.917366 Å^3
• 极化表面积: 93.75 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: 1.41
• LOG S: -3.21
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 5