4-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 865073
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: C(=O)(c1ccc(C2CN(CCc3nc(ccc3)C)CCC2)cc1)O
• Canonical SMILES: Cc1cccc(n1)CCN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H24N2O2/c1-15-4-2-6-19(21-15)11-13-22-12-3-5-18(14-22)16-7-9-17(10-8-16)20(23)24/h2,4,6-10,18H,3,5,11-14H2,1H3,(H,23,24)
• InChIKey: LYLSNMRKWVSNEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.797018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38372198
• LogD (pH = 7.4): 0.42044628
• Log P: 0.4214514
• Molar Refractivity: 95.1773 cm^3
• Polarizability: 36.64641 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -3.17
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5