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

• ChemBase ID: 516355
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: C(=O)(N1CC(N2CCOCC2)CCC1)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C18H25N3O4/c1-24-17(22)15-6-2-3-7-16(15)19-18(23)21-8-4-5-14(13-21)20-9-11-25-12-10-20/h2-3,6-7,14H,4-5,8-13H2,1H3,(H,19,23)
• InChIKey: QCPYKRUJVLKJHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(morpholin-4-yl)piperidine-1-carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 2-[3-(morpholin-4-yl)piperidine-1-carbonylamino]benzoate
• Synonyms: methyl 2-({[3-(4-morpholinyl)-1-piperidinyl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.807375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97058624
• LogD (pH = 7.4): 2.1558318
• Log P: 2.2439485
• Molar Refractivity: 95.7212 cm^3
• Polarizability: 36.28723 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.87
• LOG S: -2.37
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3