methyl 4-methoxy-3-{[4-(pyrrolidin-3-yl)piperazine-1-carbonyl]amino}benzoate

• ChemBase ID: 700364
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: C(=O)(N1CCN(CC1)C1CCNC1)Nc1cc(C(=O)OC)ccc1OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N1CCN(CC1)C1CNCC1)OC
• InChI: InChI=1S/C18H26N4O4/c1-25-16-4-3-13(17(23)26-2)11-15(16)20-18(24)22-9-7-21(8-10-22)14-5-6-19-12-14/h3-4,11,14,19H,5-10,12H2,1-2H3,(H,20,24)
• InChIKey: IHOQEPBVTBAGSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxy-3-{[4-(pyrrolidin-3-yl)piperazine-1-carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 4-methoxy-3-[4-(pyrrolidin-3-yl)piperazine-1-carbonylamino]benzoate
• Synonyms: methyl 4-methoxy-3-{[(4-pyrrolidin-3-ylpiperazin-1-yl)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.720519
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6752892
• LogD (pH = 7.4): -2.4000661
• Log P: 0.32150877
• Molar Refractivity: 99.2207 cm^3
• Polarizability: 37.79978 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.7
• LOG S: -2.44
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5