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

• ChemBase ID: 553932
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(C(=O)O)(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)c1ncccc1C(=O)N)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-13-4-2-5-14(12-13)26-19(18(24)25)7-10-22(11-8-19)17-15(16(20)23)6-3-9-21-17/h2-6,9,12H,7-8,10-11H2,1H3,(H2,20,23)(H,24,25)
• InChIKey: ZXRHAVMQYZIQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4861743
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.28931454
• LogD (pH = 7.4): -1.1028359
• Log P: 0.7495375
• Molar Refractivity: 96.8714 cm^3
• Polarizability: 36.311848 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