methyl 2-({3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}amino)benzoate

• ChemBase ID: 568106
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: C(=O)(N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C24H28N2O5/c1-16(2)31-19-10-6-8-17(14-19)22(27)18-9-7-13-26(15-18)24(29)25-21-12-5-4-11-20(21)23(28)30-3/h4-6,8,10-12,14,16,18H,7,9,13,15H2,1-3H3,(H,25,29)
• InChIKey: MIOCYPQQCIMLOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}amino)benzoate
• IUPAC Traditional name: methyl 2-[3-(3-isopropoxybenzoyl)piperidine-1-carbonylamino]benzoate
• Synonyms: methyl 2-({[3-(3-isopropoxybenzoyl)-1-piperidinyl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.810906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5772085
• LogD (pH = 7.4): 4.577193
• Log P: 4.5772085
• Molar Refractivity: 119.092 cm^3
• Polarizability: 45.102287 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.57
• LOG S: -6.11
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5