4-(4-methyl-1H-pyrazol-1-yl)-1-[4-(methylcarbamoyl)pyridin-2-yl]piperidine-4-carboxylic acid

• ChemBase ID: 641648
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2cc(C(=O)NC)ccn2)CC1
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C17H21N5O3/c1-12-10-20-22(11-12)17(16(24)25)4-7-21(8-5-17)14-9-13(3-6-19-14)15(23)18-2/h3,6,9-11H,4-5,7-8H2,1-2H3,(H,18,23)(H,24,25)
• InChIKey: RPNLWQYUOHDPQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1H-pyrazol-1-yl)-1-[4-(methylcarbamoyl)pyridin-2-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[4-(methylcarbamoyl)pyridin-2-yl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-{4-[(methylamino)carbonyl]pyridin-2-yl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3627841
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0500711
• LogD (pH = 7.4): -2.3822248
• Log P: -0.32572302
• Molar Refractivity: 104.2083 cm^3
• Polarizability: 34.31453 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.71
• LOG S: -1.55
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4