1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 444499
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: C1(C(=O)O)(CN(Cc2cc(c(cc2)OC)O)CCC1)CC=C(C)C
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C19H27NO4/c1-14(2)7-9-19(18(22)23)8-4-10-20(13-19)12-15-5-6-17(24-3)16(21)11-15/h5-7,11,21H,4,8-10,12-13H2,1-3H3,(H,22,23)
• InChIKey: GUUXLHLSENUAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 1-(3-hydroxy-4-methoxybenzyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3404865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7224908
• LogD (pH = 7.4): 0.7090849
• Log P: 0.72374547
• Molar Refractivity: 94.9753 cm^3
• Polarizability: 36.614162 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.15
• LOG S: -6.39
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6