(3S)-4-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-ethyl-3-methylpiperazin-2-one

• ChemBase ID: 434511
• Molecular Formular: C21H36N4O4S
• Molecular Mass: 440.59994
• Monoisotopic Mass: 440.24572665
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN1[C@H](C(=O)N(CC1)CC)C)CCOC
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)Cc1cnc(n1CCOC)S(=O)(=O)C1CCCCCC1
• InChI: InChI=1S/C21H36N4O4S/c1-4-23-11-12-24(17(2)20(23)26)16-18-15-22-21(25(18)13-14-29-3)30(27,28)19-9-7-5-6-8-10-19/h15,17,19H,4-14,16H2,1-3H3/t17-/m0/s1
• InChIKey: NBXVKXBMIQDBSO-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-ethyl-3-methylpiperazin-2-one
• IUPAC Traditional name: (3S)-4-{[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-1-ethyl-3-methylpiperazin-2-one
• Synonyms: (3S)-4-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-ethyl-3-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8359464
• LogD (pH = 7.4): 1.8380635
• Log P: 1.8380905
• Molar Refractivity: 117.273 cm^3
• Polarizability: 46.372795 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.28
• LOG S: 0.12
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 6