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

• ChemBase ID: 326765
• Molecular Formular: C17H23NO7
• Molecular Mass: 353.36702
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-4-carboxylic acid
• Synonyms: 4-hydroxy-1-[(3,4,5-trimethoxyphenyl)acetyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3971386
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.2877338
• LogD (pH = 7.4): -3.6010585
• Log P: -0.19742012
• Molar Refractivity: 88.2195 cm^3
• Polarizability: 34.35999 Å^3
• Polar Surface Area: 105.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.41
• LOG S: -1.43
• Polar Surface Area: 105.53 Å^2
• Rotatable Bonds: 6