N-[2-(2-chlorophenyl)-1-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)ethyl]-N-methylfuran-2-carboxamide

• ChemBase ID: 549821
• Molecular Formular: C28H33ClN2O4
• Molecular Mass: 497.02562
• Monoisotopic Mass: 496.21288523
• SMILES: C(=O)(N(C(Cc1c(Cl)cccc1)C1CCN(Cc2cc(OCCO)ccc2)CC1)C)c1occc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C28H33ClN2O4/c1-30(28(33)27-10-5-16-35-27)26(19-23-7-2-3-9-25(23)29)22-11-13-31(14-12-22)20-21-6-4-8-24(18-21)34-17-15-32/h2-10,16,18,22,26,32H,11-15,17,19-20H2,1H3
• InChIKey: AXOWNVYLGZSKDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenyl)-1-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)ethyl]-N-methylfuran-2-carboxamide
• IUPAC Traditional name: N-[2-(2-chlorophenyl)-1-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)ethyl]-N-methylfuran-2-carboxamide
• Synonyms: N-(2-(2-chlorophenyl)-1-{1-[3-(2-hydroxyethoxy)benzyl]-4-piperidinyl}ethyl)-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4953306
• LogD (pH = 7.4): 3.246191
• Log P: 4.3725376
• Molar Refractivity: 138.8005 cm^3
• Polarizability: 53.435963 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.88
• LOG S: -4.87
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 10