methyl 4-{[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino}benzoate

• ChemBase ID: 717459
• Molecular Formular: C20H21FN2O4
• Molecular Mass: 372.3901432
• Monoisotopic Mass: 372.14853538
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(F)cc1)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O4/c1-26-19(24)14-2-6-16(7-3-14)22-20(25)23-12-10-18(11-13-23)27-17-8-4-15(21)5-9-17/h2-9,18H,10-13H2,1H3,(H,22,25)
• InChIKey: BYRQVYNTIGPZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 4-[4-(4-fluorophenoxy)piperidine-1-carbonylamino]benzoate
• Synonyms: methyl 4-({[4-(4-fluorophenoxy)piperidin-1-yl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.648404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.123153
• LogD (pH = 7.4): 3.1231506
• Log P: 3.123153
• Molar Refractivity: 99.617 cm^3
• Polarizability: 37.380947 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -4.46
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5