4-(1H-pyrazol-3-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]benzamide

• ChemBase ID: 724983
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: N1(c2ncccn2)CC(NC(=O)c2ccc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H20N6O/c26-18(15-6-4-14(5-7-15)17-8-11-22-24-17)23-16-3-1-12-25(13-16)19-20-9-2-10-21-19/h2,4-11,16H,1,3,12-13H2,(H,22,24)(H,23,26)
• InChIKey: AKRCMEPBPCIXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-3-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]benzamide
• IUPAC Traditional name: 4-(1H-pyrazol-3-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]benzamide
• Synonyms: 4-(1H-pyrazol-3-yl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.425597
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5131066
• LogD (pH = 7.4): 2.5153975
• Log P: 2.5154269
• Molar Refractivity: 100.8238 cm^3
• Polarizability: 38.337936 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.15
• LOG S: -3.58
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4