1-[2-(methylamino)pyridine-3-carbonyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase ID: 606541
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: C(=O)(c1c(nccc1)NC)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-20-16-15(8-5-11-21-16)17(23)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,20,21)(H,24,25)
• InChIKey: WGSWEXMSEIGYAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3016083
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.19829209
• LogD (pH = 7.4): -1.1419423
• Log P: 0.57285106
• Molar Refractivity: 97.3888 cm^3
• Polarizability: 36.38681 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: 2.39
• LOG S: -3.83
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 5