1-(cyclopentylcarbamoyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase ID: 576904
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2c(nccc2)C)CC1)NC1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1cccnc1C)C(=O)O)NC1CCCC1
• InChI: InChI=1S/C18H25N3O4/c1-13-15(7-4-10-19-13)25-18(16(22)23)8-11-21(12-9-18)17(24)20-14-5-2-3-6-14/h4,7,10,14H,2-3,5-6,8-9,11-12H2,1H3,(H,20,24)(H,22,23)
• InChIKey: QKOFWCRWDWRQLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopentylcarbamoyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(cyclopentylcarbamoyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• Synonyms: 1-[(cyclopentylamino)carbonyl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4572716
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.84910953
• LogD (pH = 7.4): -2.1739757
• Log P: -0.7053194
• Molar Refractivity: 90.7891 cm^3
• Polarizability: 35.42885 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.35
• LOG S: -3.74
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4