1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}piperidine-2-carboxylic acid

• ChemBase编号: 619547
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: c1(C(=O)N2C(C(=O)O)CCCC2)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CCCCC1C(=O)O)CC
• InChI: InChI=1S/C18H28N2O4/c1-4-15-13(12-19(5-2)6-3)11-16(24-15)17(21)20-10-8-7-9-14(20)18(22)23/h11,14H,4-10,12H2,1-3H3,(H,22,23)
• InChIKey: XSYXHEGGXCOPCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}piperidine-2-carboxylic acid
• IUPAC传统名: 1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}piperidine-2-carboxylic acid
• 别名: 1-{4-[(diethylamino)methyl]-5-ethyl-2-furoyl}piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6285863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48125783
• LogD (pH = 7.4): -0.52921635
• Log P: -0.47954595
• 摩尔折射率: 93.0062 cm^3
• 极化性: 35.236523 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: 0.5
• LOG S: -2.08
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 7