1-[3-(methylcarbamoyl)pyridin-2-yl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase ID: 536947
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(c(C(=O)NC)cccn1)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-20-17(23)15-8-5-11-21-16(15)22-12-9-19(10-13-22,18(24)25)26-14-6-3-2-4-7-14/h2-8,11H,9-10,12-13H2,1H3,(H,20,23)(H,24,25)
• InChIKey: AFASVLPWBRGQTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(methylcarbamoyl)pyridin-2-yl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(methylcarbamoyl)pyridin-2-yl]-4-phenoxypiperidine-4-carboxylic acid
• Synonyms: 1-{3-[(methylamino)carbonyl]pyridin-2-yl}-4-phenoxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3377533
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.076980986
• LogD (pH = 7.4): -1.4262979
• Log P: 0.40499216
• Molar Refractivity: 96.7269 cm^3
• Polarizability: 36.386333 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.44
• LOG S: -3.02
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 5