2-[(2-butylpyrrolidin-1-yl)methyl]benzoic acid

• ChemBase ID: 715399
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: N1(Cc2c(C(=O)O)cccc2)C(CCC1)CCCC
• Canonical SMILES: CCCCC1CCCN1Cc1ccccc1C(=O)O
• InChI: InChI=1S/C16H23NO2/c1-2-3-8-14-9-6-11-17(14)12-13-7-4-5-10-15(13)16(18)19/h4-5,7,10,14H,2-3,6,8-9,11-12H2,1H3,(H,18,19)
• InChIKey: IHZZRISGPWRSPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1580627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0738513
• LogD (pH = 7.4): 1.0748619
• Log P: 1.0751996
• Molar Refractivity: 77.5427 cm^3
• Polarizability: 30.020979 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.95
• LOG S: -4.48
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6