1-(5-methoxyfuran-2-carbonyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 646993
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3c(C)cccc3)CC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H21NO6/c1-13-5-3-4-6-14(13)26-19(18(22)23)9-11-20(12-10-19)17(21)15-7-8-16(24-2)25-15/h3-8H,9-12H2,1-2H3,(H,22,23)
• InChIKey: VMRRJTNXJXDJAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxyfuran-2-carbonyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-methoxyfuran-2-carbonyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(5-methoxy-2-furoyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.733695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36861563
• LogD (pH = 7.4): -1.1567152
• Log P: 2.1348677
• 摩尔折射率: 92.187 cm^3
• 极化性: 35.51332 Å^3
• 极化表面积: 89.21 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: 3.24
• LOG S: -4.59
• 极化表面积: 89.21 Å^2
• 可自由旋转的化学键: 5