1-[2-(methylamino)pyridine-4-carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 568934
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2cc(ncc2)NC)CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C16H19N5O3/c1-17-13-11-12(3-7-18-13)14(22)20-9-4-16(5-10-20,15(23)24)21-8-2-6-19-21/h2-3,6-8,11H,4-5,9-10H2,1H3,(H,17,18)(H,23,24)
• InChIKey: NKRXVANYAFOQEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylamino)pyridine-4-carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(methylamino)pyridine-4-carbonyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[2-(methylamino)isonicotinoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2893054
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9979928
• LogD (pH = 7.4): -3.3063204
• Log P: -1.3698782
• Molar Refractivity: 99.829 cm^3
• Polarizability: 32.559887 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: 0.02
• LOG S: -2.93
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4