1-(2-aminopyridine-4-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 703684
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2cc(ncc2)N)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1ccnc(c1)N)C(=O)O
• InChI: InChI=1S/C16H19N5O3/c1-11-9-19-21(10-11)16(15(23)24)3-6-20(7-4-16)14(22)12-2-5-18-13(17)8-12/h2,5,8-10H,3-4,6-7H2,1H3,(H2,17,18)(H,23,24)
• InChIKey: PNAFGPJKYAIRBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminopyridine-4-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-aminopyridine-4-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(2-aminoisonicotinoyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3813457
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.700001
• LogD (pH = 7.4): -3.0534518
• Log P: -1.1713759
• Molar Refractivity: 99.3768 cm^3
• Polarizability: 32.486496 Å^3
• Polar Surface Area: 114.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.02
• LOG S: -2.9
• Polar Surface Area: 114.34 Å^2
• Rotatable Bonds: 3