1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase ID: 781933
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O2/c24-18(23-9-5-15(6-10-23)19-20-7-8-21-19)14-22-11-12-25-17-4-2-1-3-16(17)13-22/h1-4,7-8,15H,5-6,9-14H2,(H,20,21)
• InChIKey: KVDLLRUGPMUQHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 4-{2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.91626793
• LogD (pH = 7.4): 0.8698045
• Log P: 0.97813606
• Molar Refractivity: 95.9868 cm^3
• Polarizability: 37.10287 Å^3
• Polar Surface Area: 61.46 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: 1.46
• LOG S: -2.93
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3