1-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}-1,4-diazepan-5-one

• ChemBase ID: 404470
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: N1(C(=O)c2cnc(N3CCC(=O)NCC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCNC(=O)CC1)C
• InChI: InChI=1S/C21H30N4O3/c1-15(2)12-18(26)17-4-3-9-25(14-17)21(28)16-5-6-19(23-13-16)24-10-7-20(27)22-8-11-24/h5-6,13,15,17H,3-4,7-12,14H2,1-2H3,(H,22,27)
• InChIKey: UAFQTYNLTITSOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}-1,4-diazepan-5-one
• Synonyms: 1-(5-{[3-(3-methylbutanoyl)piperidin-1-yl]carbonyl}pyridin-2-yl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.682987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6227707
• LogD (pH = 7.4): 1.7058612
• Log P: 1.707039
• Molar Refractivity: 108.6044 cm^3
• Polarizability: 40.87446 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.62
• LOG S: -2.8
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5