methyl 4-({4-[2-(2-chlorophenyl)-1-(1-furan-2-yl-N-methylformamido)ethyl]piperidin-1-yl}methyl)benzoate

• ChemBase ID: 507895
• Molecular Formular: C28H31ClN2O4
• Molecular Mass: 495.00974
• Monoisotopic Mass: 494.19723516
• SMILES: C(=O)(N(C(Cc1c(Cl)cccc1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1)C)c1occc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C28H31ClN2O4/c1-30(27(32)26-8-5-17-35-26)25(18-23-6-3-4-7-24(23)29)21-13-15-31(16-14-21)19-20-9-11-22(12-10-20)28(33)34-2/h3-12,17,21,25H,13-16,18-19H2,1-2H3
• InChIKey: JFBYDFIHHIYUBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({4-[2-(2-chlorophenyl)-1-(1-furan-2-yl-N-methylformamido)ethyl]piperidin-1-yl}methyl)benzoate
• IUPAC Traditional name: methyl 4-({4-[2-(2-chlorophenyl)-1-(1-furan-2-yl-N-methylformamido)ethyl]piperidin-1-yl}methyl)benzoate
• Synonyms: methyl 4-[(4-{2-(2-chlorophenyl)-1-[2-furoyl(methyl)amino]ethyl}-1-piperidinyl)methyl]benzoate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4030378
• LogD (pH = 7.4): 4.1640525
• Log P: 5.223788
• Molar Refractivity: 138.0703 cm^3
• Polarizability: 52.87746 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 0
• Log P: 4.8
• LOG S: -5.2