1-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 410222
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: N1(C(=O)CCC(=O)c2cc(c(cc2)OCC)C)CCC(C(=O)O)CC1
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C19H25NO5/c1-3-25-17-6-4-15(12-13(17)2)16(21)5-7-18(22)20-10-8-14(9-11-20)19(23)24/h4,6,12,14H,3,5,7-11H2,1-2H3,(H,23,24)
• InChIKey: RRFKZECZGKNEOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
• 别名: 1-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1372437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40358466
• LogD (pH = 7.4): -1.2933252
• Log P: 1.7818344
• 摩尔折射率: 93.6046 cm^3
• 极化性: 35.94983 Å^3
• 极化表面积: 83.91 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: 1.82
• LOG S: -3.29
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 7