3-(4-{5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}phenyl)propanoic acid

• ChemBase ID: 557752
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: N1(C(=O)c2cnc(c3ccc(cc3)CCC(=O)O)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)c1ccc(cc1)CCC(=O)O
• InChI: InChI=1S/C22H26N2O4/c1-28-15-17-3-2-12-24(14-17)22(27)19-9-10-20(23-13-19)18-7-4-16(5-8-18)6-11-21(25)26/h4-5,7-10,13,17H,2-3,6,11-12,14-15H2,1H3,(H,25,26)
• InChIKey: ZEJICFMVOOIXAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}phenyl)propanoic acid
• IUPAC Traditional name: 3-(4-{5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}phenyl)propanoic acid
• Synonyms: 3-[4-(5-{[3-(methoxymethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)phenyl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.241908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2964629
• LogD (pH = 7.4): -0.4114317
• Log P: 2.356591
• Molar Refractivity: 106.6404 cm^3
• Polarizability: 42.096428 Å^3
• Polar Surface Area: 79.73 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: 1.11
• LOG S: -2.94
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 7