1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 380898
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CC)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1cc(c(o1)C)C(=O)N1CCCC(C1)(CC)C(=O)O)CC
• InChI: InChI=1S/C19H30N2O4/c1-5-19(18(23)24)9-8-10-21(13-19)17(22)16-11-15(25-14(16)4)12-20(6-2)7-3/h11H,5-10,12-13H2,1-4H3,(H,23,24)
• InChIKey: QOVSDJZOZHABHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-{5-[(diethylamino)methyl]-2-methyl-3-furoyl}-3-ethyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1114154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3101056
• LogD (pH = 7.4): -0.35330328
• Log P: -0.3019762
• 摩尔折射率: 97.8402 cm^3
• 极化性: 37.06974 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: 2.63
• LOG S: -4.0
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 7