4-[(6-methylpyridin-3-yl)oxy]-1-[2-(1H-pyrrol-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 778210
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1cnc(cc1)C)C(n1cccc1)C
• Canonical SMILES: O=C(C(n1cccc1)C)N1CCC(CC1)(Oc1ccc(nc1)C)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-14-5-6-16(13-20-14)26-19(18(24)25)7-11-22(12-8-19)17(23)15(2)21-9-3-4-10-21/h3-6,9-10,13,15H,7-8,11-12H2,1-2H3,(H,24,25)
• InChIKey: YOSGWZPIHSLNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-methylpyridin-3-yl)oxy]-1-[2-(1H-pyrrol-1-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[(6-methylpyridin-3-yl)oxy]-1-[2-(pyrrol-1-yl)propanoyl]piperidine-4-carboxylic acid
• Synonyms: 4-[(6-methylpyridin-3-yl)oxy]-1-[2-(1H-pyrrol-1-yl)propanoyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5534263
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5605227
• LogD (pH = 7.4): -1.9707255
• Log P: -0.19797081
• Molar Refractivity: 94.4508 cm^3
• Polarizability: 36.776287 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -3.55
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5