4-hydroxy-1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 326765
• 分子式: C17H23NO7
• 平均质量: 353.36702
• 单一同位素质量: 353.14745208
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CCC(C(=O)O)(CC1)O
• Canonical SMILES: COc1cc(CC(=O)N2CCC(CC2)(O)C(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C17H23NO7/c1-23-12-8-11(9-13(24-2)15(12)25-3)10-14(19)18-6-4-17(22,5-7-18)16(20)21/h8-9,22H,4-7,10H2,1-3H3,(H,20,21)
• InChIKey: ZBJIYOPHCVPALA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[(3,4,5-trimethoxyphenyl)acetyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3971386
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2877338
• LogD (pH = 7.4): -3.6010585
• Log P: -0.19742012
• 摩尔折射率: 88.2195 cm^3
• 极化性: 34.35999 Å^3
• 极化表面积: 105.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.41
• LOG S: -1.43
• 极化表面积: 105.53 Å^2
• 可自由旋转的化学键: 6