2-methoxy-5-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase ID: 356770
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C(CCc2ncccc2)CCCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C21H26N2O3/c1-26-20-11-8-16(14-19(20)21(24)25)15-23-13-5-3-7-18(23)10-9-17-6-2-4-12-22-17/h2,4,6,8,11-12,14,18H,3,5,7,9-10,13,15H2,1H3,(H,24,25)
• InChIKey: ISWWXANYPNRIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC Traditional name: 2-methoxy-5-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)benzoic acid
• Synonyms: 2-methoxy-5-{[2-(2-pyridin-2-ylethyl)piperidin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1988463
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6750091
• LogD (pH = 7.4): 0.70076567
• Log P: 0.7047564
• Molar Refractivity: 101.5202 cm^3
• Polarizability: 39.315308 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.05
• LOG S: -3.09
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7