ethyl 4-({3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl}amino)benzoate

• ChemBase ID: 337394
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: C(=O)(N1CC(CN2CCN(CC2)C)CCC1)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)N1CCCC(C1)CN1CCN(CC1)C
• InChI: InChI=1S/C21H32N4O3/c1-3-28-20(26)18-6-8-19(9-7-18)22-21(27)25-10-4-5-17(16-25)15-24-13-11-23(2)12-14-24/h6-9,17H,3-5,10-16H2,1-2H3,(H,22,27)
• InChIKey: GGISHRVLLLSBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl}amino)benzoate
• IUPAC Traditional name: ethyl 4-{3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonylamino}benzoate
• Synonyms: ethyl 4-[({3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}carbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6466675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9617669
• LogD (pH = 7.4): 0.7465763
• Log P: 2.061131
• Molar Refractivity: 112.3854 cm^3
• Polarizability: 42.61745 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -2.96
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6