2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}benzoic acid

• ChemBase ID: 424156
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1c(C(=O)O)cccc1
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H24N2O2/c1-13-6-4-5-9-19(13)15-11-18(12-15)10-14-7-2-3-8-16(14)17(20)21/h2-3,7-8,13,15H,4-6,9-12H2,1H3,(H,20,21)
• InChIKey: NBQBQMGXOYSXLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}benzoic acid
• Synonyms: 2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.7007012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.010829641
• LogD (pH = 7.4): 0.0069661285
• Log P: 0.014539232
• Molar Refractivity: 84.138 cm^3
• Polarizability: 32.658634 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.03