3-(1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 331442
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O)C)CC
• InChI: InChI=1S/C23H30N2O4/c1-4-24(5-2)15-20-13-21(16(3)29-20)22(26)25-11-7-10-19(14-25)17-8-6-9-18(12-17)23(27)28/h6,8-9,12-13,19H,4-5,7,10-11,14-15H2,1-3H3,(H,27,28)
• InChIKey: WEABMGGJCYMHMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 3-(1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}piperidin-3-yl)benzoic acid
• 别名: 3-(1-{5-[(diethylamino)methyl]-2-methyl-3-furoyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.04093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4661693
• LogD (pH = 7.4): 0.42092094
• Log P: 0.47284952
• 摩尔折射率: 114.4751 cm^3
• 极化性: 42.928143 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.32
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 7