4-({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)-1-methylpiperazin-2-one

• ChemBase ID: 473908
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: C1(=O)N(CCN(C1)Cc1cc(OCC(CN2CCCCCC2)O)ccc1)C
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CN1CCN(C(=O)C1)C
• InChI: InChI=1S/C21H33N3O3/c1-22-11-12-24(16-21(22)26)14-18-7-6-8-20(13-18)27-17-19(25)15-23-9-4-2-3-5-10-23/h6-8,13,19,25H,2-5,9-12,14-17H2,1H3
• InChIKey: GSNSCXWCKPXOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)-1-methylpiperazin-2-one
• IUPAC Traditional name: 4-({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)-1-methylpiperazin-2-one
• Synonyms: 4-[3-(3-azepan-1-yl-2-hydroxypropoxy)benzyl]-1-methylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07924
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.592652
• LogD (pH = 7.4): -0.50879234
• Log P: 1.3870835
• Molar Refractivity: 107.5197 cm^3
• Polarizability: 42.04725 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -3.88
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 7