N-[(3-chlorophenyl)methyl]-3-{1-[2-(furan-2-yl)-2-oxoacetyl]piperidin-4-yl}propanamide

• ChemBase ID: 397180
• Molecular Formular: C21H23ClN2O4
• Molecular Mass: 402.87132
• Monoisotopic Mass: 402.13463491
• SMILES: C(=O)(C(=O)N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1)c1occc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C21H23ClN2O4/c22-17-4-1-3-16(13-17)14-23-19(25)7-6-15-8-10-24(11-9-15)21(27)20(26)18-5-2-12-28-18/h1-5,12-13,15H,6-11,14H2,(H,23,25)
• InChIKey: QJIPAHJREDHECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-{1-[2-(furan-2-yl)-2-oxoacetyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-{1-[2-(furan-2-yl)-2-oxoacetyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-chlorobenzyl)-3-{1-[2-furyl(oxo)acetyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.628509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6426756
• LogD (pH = 7.4): 2.6426756
• Log P: 2.6426756
• Molar Refractivity: 105.9565 cm^3
• Polarizability: 40.702473 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -4.79
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7