2-{3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase ID: 704862
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C18H26N4O4/c19-16(23)13-20-6-1-4-14(12-20)17(24)21-7-3-8-22(10-9-21)18(25)15-5-2-11-26-15/h2,5,11,14H,1,3-4,6-10,12-13H2,(H2,19,23)
• InChIKey: IKMLCQFZCDIRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: 2-{3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}acetamide
• Synonyms: 2-(3-{[4-(2-furoyl)-1,4-diazepan-1-yl]carbonyl}-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.111774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.227245
• LogD (pH = 7.4): -1.5837318
• Log P: -1.2209675
• Molar Refractivity: 95.9865 cm^3
• Polarizability: 36.539936 Å^3
• Polar Surface Area: 100.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.41
• LOG S: -2.8
• Polar Surface Area: 100.09 Å^2
• Rotatable Bonds: 4