1-[(3-hydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 346985
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: C1(C(=O)O)(CN(Cc2cc(O)ccc2)CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)Cc1cccc(c1)O)C(=O)O
• InChI: InChI=1S/C16H23NO3/c1-2-7-16(15(19)20)8-4-9-17(12-16)11-13-5-3-6-14(18)10-13/h3,5-6,10,18H,2,4,7-9,11-12H2,1H3,(H,19,20)
• InChIKey: CHXHIZIIBCYWRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-hydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(3-hydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
• Synonyms: 1-(3-hydroxybenzyl)-3-propylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5649705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.55162734
• LogD (pH = 7.4): 0.54595906
• Log P: 0.554196
• Molar Refractivity: 78.5125 cm^3
• Polarizability: 30.651781 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.71
• LOG S: -5.03
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5