3,5-dimethoxy-2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase ID: 854218
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H24N2O4/c1-25-14-11-15(20(23)24)16(19(12-14)26-2)13-22-10-6-4-8-18(22)17-7-3-5-9-21-17/h3,5,7,9,11-12,18H,4,6,8,10,13H2,1-2H3,(H,23,24)
• InChIKey: QTWDWGGXDFIVKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 3,5-dimethoxy-2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}benzoic acid
• Synonyms: 3,5-dimethoxy-2-[(2-pyridin-2-ylpiperidin-1-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.827864
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.20843373
• LogD (pH = 7.4): -0.14995064
• Log P: 0.21314596
• Molar Refractivity: 98.6041 cm^3
• Polarizability: 38.22855 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.5
• LOG S: -2.63
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6