5-[(2-butylpyrrolidin-1-yl)methyl]-2-hydroxybenzoic acid

• ChemBase ID: 750016
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C(CCC1)CCCC)O
• Canonical SMILES: CCCCC1CCCN1Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C16H23NO3/c1-2-3-5-13-6-4-9-17(13)11-12-7-8-15(18)14(10-12)16(19)20/h7-8,10,13,18H,2-6,9,11H2,1H3,(H,19,20)
• InChIKey: NIQAFZBXVUNCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-butylpyrrolidin-1-yl)methyl]-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-[(2-butylpyrrolidin-1-yl)methyl]-2-hydroxybenzoic acid
• Synonyms: 5-[(2-butylpyrrolidin-1-yl)methyl]-2-hydroxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2457604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.421636
• LogD (pH = 7.4): 1.4188211
• Log P: 1.4216897
• Molar Refractivity: 79.5236 cm^3
• Polarizability: 30.624226 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.12
• LOG S: -4.16
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6