2-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 714648
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c12n(cnc2)CCCN(C1)Cc1ccc(OCC(=O)N2CCCCC2)cc1
• Canonical SMILES: O=C(N1CCCCC1)COc1ccc(cc1)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C21H28N4O2/c26-21(24-10-2-1-3-11-24)16-27-20-7-5-18(6-8-20)14-23-9-4-12-25-17-22-13-19(25)15-23/h5-8,13,17H,1-4,9-12,14-16H2
• InChIKey: RSIIRWCYTHAFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenoxy)-1-(piperidin-1-yl)ethanone
• Synonyms: 8-[4-(2-oxo-2-piperidin-1-ylethoxy)benzyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.586706
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0829215
• LogD (pH = 7.4): 0.8848398
• Log P: 1.3638453
• Molar Refractivity: 106.1441 cm^3
• Polarizability: 40.701004 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.02
• LOG S: -2.76
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5