1-[5-(ethylcarbamoyl)pyridin-2-yl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 441548
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(c2ncc(C(=O)NCC)cc2)CC1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-3-22-19(25)16-8-9-18(23-14-16)24-12-10-21(11-13-24,20(26)27)28-17-7-5-4-6-15(17)2/h4-9,14H,3,10-13H2,1-2H3,(H,22,25)(H,26,27)
• InChIKey: GHPPRCMQWOVRNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(ethylcarbamoyl)pyridin-2-yl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[5-(ethylcarbamoyl)pyridin-2-yl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-{5-[(ethylamino)carbonyl]pyridin-2-yl}-4-(2-methylphenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4943159
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8462906
• LogD (pH = 7.4): -0.55696595
• Log P: 1.4474099
• Molar Refractivity: 106.5167 cm^3
• Polarizability: 39.980015 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.93
• LOG S: -4.5
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 6