1-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}azepan-2-one

• ChemBase ID: 771227
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: N1(C(=O)CCN2C(=O)CCCCC2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ccn1)CCN1CCCCCC1=O
• InChI: InChI=1S/C17H26N4O2/c22-15-6-2-1-3-10-20(15)12-7-16(23)21-11-4-5-14(13-21)17-18-8-9-19-17/h8-9,14H,1-7,10-13H2,(H,18,19)
• InChIKey: YAQUUUJAJFXSMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}azepan-2-one
• IUPAC Traditional name: 1-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}azepan-2-one
• Synonyms: 1-{3-[3-(1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-2-azepanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43720737
• LogD (pH = 7.4): 0.2760874
• Log P: 0.318814
• Molar Refractivity: 87.7939 cm^3
• Polarizability: 33.90118 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.5
• LOG S: -1.95
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4