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

• ChemBase ID: 851184
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: C(=O)(N1CC(Nc2ccc(cc2)OC)CCC1)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C21H25N3O4/c1-27-17-11-9-15(10-12-17)22-16-6-5-13-24(14-16)21(26)23-19-8-4-3-7-18(19)20(25)28-2/h3-4,7-12,16,22H,5-6,13-14H2,1-2H3,(H,23,26)
• InChIKey: OROOTDFXLNKHGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.807356
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1949549
• LogD (pH = 7.4): 3.5534267
• Log P: 3.560632
• Molar Refractivity: 109.3736 cm^3
• Polarizability: 40.665268 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.66
• LOG S: -5.57
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4