methyl 3-({4-[2-(morpholin-4-yl)ethyl]piperazine-1-carbonyl}amino)benzoate

• ChemBase ID: 340292
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: C(=O)(N1CCN(CC1)CCN1CCOCC1)Nc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)N1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C19H28N4O4/c1-26-18(24)16-3-2-4-17(15-16)20-19(25)23-9-7-21(8-10-23)5-6-22-11-13-27-14-12-22/h2-4,15H,5-14H2,1H3,(H,20,25)
• InChIKey: SSZXLAOEDSBCEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({4-[2-(morpholin-4-yl)ethyl]piperazine-1-carbonyl}amino)benzoate
• IUPAC Traditional name: methyl 3-{4-[2-(morpholin-4-yl)ethyl]piperazine-1-carbonylamino}benzoate
• Synonyms: methyl 3-({[4-(2-morpholin-4-ylethyl)piperazin-1-yl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.991211
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9889314
• LogD (pH = 7.4): 0.6400457
• Log P: 0.9755034
• Molar Refractivity: 104.5601 cm^3
• Polarizability: 39.650043 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.89
• LOG S: -2.71
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 6