2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 351622
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN2CCN(CCC2)C)CC1)c1ccccc1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-25-10-5-11-26(15-14-25)17-21(28)27-12-8-19(9-13-27)22-20(16-23-24-22)18-6-3-2-4-7-18/h2-4,6-7,16,19H,5,8-15,17H2,1H3,(H,23,24)
• InChIKey: QRDVXYXPLWZOHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 1-methyl-4-{2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.289521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7490933
• LogD (pH = 7.4): -0.008128852
• Log P: 1.2802875
• Molar Refractivity: 114.1675 cm^3
• Polarizability: 44.855637 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -4.21
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 4