1-(4-carbamoylpyridin-2-yl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 831125
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(c2cc(C(=O)N)ccn2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nccc(c1)C(=O)N)n1ccc(n1)C(C)C
• InChI: InChI=1S/C18H23N5O3/c1-12(2)14-4-8-23(21-14)18(17(25)26)5-9-22(10-6-18)15-11-13(16(19)24)3-7-20-15/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H2,19,24)(H,25,26)
• InChIKey: BVJQTULVUULRII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-carbamoylpyridin-2-yl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-carbamoylpyridin-2-yl)-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[4-(aminocarbonyl)pyridin-2-yl]-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5280035
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.32773
• LogD (pH = 7.4): -1.7137812
• Log P: 0.34002125
• Molar Refractivity: 108.0633 cm^3
• Polarizability: 36.14211 Å^3
• Polar Surface Area: 114.34 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: 1.21
• LOG S: -2.84
• Polar Surface Area: 114.34 Å^2
• Rotatable Bonds: 5