4-[5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)pyridin-2-yl]piperazin-2-one

• ChemBase ID: 661093
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(N2CC(=O)NCC2)cc1
• Canonical SMILES: O=C1NCCN(C1)c1ccc(cn1)C(=O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H31N5O2/c27-20-16-26(12-9-22-20)19-8-7-17(15-23-19)21(28)25-11-4-10-24(13-14-25)18-5-2-1-3-6-18/h7-8,15,18H,1-6,9-14,16H2,(H,22,27)
• InChIKey: YZYJYHGDNNXSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)pyridin-2-yl]piperazin-2-one
• IUPAC Traditional name: 4-[5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)pyridin-2-yl]piperazin-2-one
• Synonyms: 4-{5-[(4-cyclohexyl-1,4-diazepan-1-yl)carbonyl]pyridin-2-yl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.336679
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0646286
• LogD (pH = 7.4): -0.436741
• Log P: 1.1856089
• Molar Refractivity: 110.2792 cm^3
• Polarizability: 41.58474 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.28
• LOG S: -3.08
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 3