2-(4-methylpentyl)-4-[4-(4-methylpiperazin-1-yl)benzoyl]morpholine

• ChemBase ID: 696991
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: N1(C(=O)c2ccc(N3CCN(CC3)C)cc2)CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1ccc(cc1)N1CCN(CC1)C)C
• InChI: InChI=1S/C22H35N3O2/c1-18(2)5-4-6-21-17-25(15-16-27-21)22(26)19-7-9-20(10-8-19)24-13-11-23(3)12-14-24/h7-10,18,21H,4-6,11-17H2,1-3H3
• InChIKey: ADMKRIVCIWDDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpentyl)-4-[4-(4-methylpiperazin-1-yl)benzoyl]morpholine
• IUPAC Traditional name: 2-(4-methylpentyl)-4-[4-(4-methylpiperazin-1-yl)benzoyl]morpholine
• Synonyms: 2-(4-methylpentyl)-4-[4-(4-methyl-1-piperazinyl)benzoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3258257
• LogD (pH = 7.4): 3.047956
• Log P: 3.5677238
• Molar Refractivity: 111.7774 cm^3
• Polarizability: 42.683205 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.33
• LOG S: -3.62
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5