1-(3-carbamoylpyridin-2-yl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 682993
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(C(=O)O)(Oc2c(C)cccc2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-13-5-2-3-7-15(13)26-19(18(24)25)8-11-22(12-9-19)17-14(16(20)23)6-4-10-21-17/h2-7,10H,8-9,11-12H2,1H3,(H2,20,23)(H,24,25)
• InChIKey: YUYWTMSGSHVRRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-carbamoylpyridin-2-yl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-carbamoylpyridin-2-yl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-[3-(aminocarbonyl)pyridin-2-yl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4920518
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.29252613
• LogD (pH = 7.4): -1.1013939
• Log P: 0.7519234
• Molar Refractivity: 96.8714 cm^3
• Polarizability: 36.312683 Å^3
• Polar Surface Area: 105.75 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: 1.79
• LOG S: -3.32
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 5