1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]azepane

• ChemBase ID: 477343
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: C(=O)(c1c[nH]nc1)N1CCC(N2CCCCCC2)CC1
• Canonical SMILES: O=C(c1c[nH]nc1)N1CCC(CC1)N1CCCCCC1
• InChI: InChI=1S/C15H24N4O/c20-15(13-11-16-17-12-13)19-9-5-14(6-10-19)18-7-3-1-2-4-8-18/h11-12,14H,1-10H2,(H,16,17)
• InChIKey: OACMWTFMZDQHRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]azepane
• IUPAC Traditional name: 1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]azepane
• Synonyms: 1-[1-(1H-pyrazol-4-ylcarbonyl)piperidin-4-yl]azepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.564043
• LogD (pH = 7.4): -1.6665041
• Log P: 0.2687035
• Molar Refractivity: 80.8113 cm^3
• Polarizability: 30.303673 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.12
• LOG S: -2.17
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2