4-hydroxy-1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 361235
• 分子式: C16H21NO5
• 平均质量: 307.34164
• 单一同位素质量: 307.14197278
• SMILES: N1(C(=O)CCc2ccc(cc2)OC)CCC(C(=O)O)(CC1)O
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C16H21NO5/c1-22-13-5-2-12(3-6-13)4-7-14(18)17-10-8-16(21,9-11-17)15(19)20/h2-3,5-6,21H,4,7-11H2,1H3,(H,19,20)
• InChIKey: MWPOWPBEJSITOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7040215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.232437
• LogD (pH = 7.4): -2.7413604
• Log P: 0.56249106
• 摩尔折射率: 79.8941 cm^3
• 极化性: 31.087 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.94
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5