1-{2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}azepan-2-one

• ChemBase ID: 707104
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN2C(=O)CCCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1)CN1CCCCCC1=O
• InChI: InChI=1S/C22H28N4O2/c27-20-9-5-2-6-12-26(20)16-21(28)25-13-10-18(11-14-25)22-19(15-23-24-22)17-7-3-1-4-8-17/h1,3-4,7-8,15,18H,2,5-6,9-14,16H2,(H,23,24)
• InChIKey: JASJNRWLAPDBIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}azepan-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethyl}azepan-2-one
• Synonyms: 1-{2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.289517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7161764
• LogD (pH = 7.4): 1.716242
• Log P: 1.7162429
• Molar Refractivity: 109.6205 cm^3
• Polarizability: 42.984688 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -4.52
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4