2-{4-[2-(furan-2-yl)azepane-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase ID: 496991
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)C(c2occc2)CCCCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C18H27N3O3/c19-17(22)13-20-10-7-14(8-11-20)18(23)21-9-3-1-2-5-15(21)16-6-4-12-24-16/h4,6,12,14-15H,1-3,5,7-11,13H2,(H2,19,22)
• InChIKey: PWKFGKBKZZEKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(furan-2-yl)azepane-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: 2-{4-[2-(furan-2-yl)azepane-1-carbonyl]piperidin-1-yl}acetamide
• Synonyms: 2-(4-{[2-(2-furyl)-1-azepanyl]carbonyl}-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.740267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0166167
• LogD (pH = 7.4): 0.48993024
• Log P: 0.714152
• Molar Refractivity: 91.3091 cm^3
• Polarizability: 35.476273 Å^3
• Polar Surface Area: 79.78 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: 1.31
• LOG S: -2.75
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 4