1-{4-[4-(azepan-1-yl)piperidin-1-yl]phenyl}-3-methylimidazolidin-2-one

• ChemBase ID: 476253
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: C1(=O)N(CCN1C)c1ccc(N2CCC(N3CCCCCC3)CC2)cc1
• Canonical SMILES: CN1CCN(C1=O)c1ccc(cc1)N1CCC(CC1)N1CCCCCC1
• InChI: InChI=1S/C21H32N4O/c1-22-16-17-25(21(22)26)20-8-6-18(7-9-20)24-14-10-19(11-15-24)23-12-4-2-3-5-13-23/h6-9,19H,2-5,10-17H2,1H3
• InChIKey: NIDHCEOETPBBQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(azepan-1-yl)piperidin-1-yl]phenyl}-3-methylimidazolidin-2-one
• IUPAC Traditional name: 1-{4-[4-(azepan-1-yl)piperidin-1-yl]phenyl}-3-methylimidazolidin-2-one
• Synonyms: 1-[4-(4-azepan-1-ylpiperidin-1-yl)phenyl]-3-methylimidazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0380944
• LogD (pH = 7.4): -0.4159595
• Log P: 2.4470887
• Molar Refractivity: 107.1607 cm^3
• Polarizability: 40.762592 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.1
• LOG S: -4.45
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 4