4-(4-chlorophenyl)-N-[1-(furan-2-ylmethyl)piperidin-4-yl]butanamide

• ChemBase ID: 374064
• Molecular Formular: C20H25ClN2O2
• Molecular Mass: 360.8777
• Monoisotopic Mass: 360.16045573
• SMILES: N1(Cc2occc2)CCC(NC(=O)CCCc2ccc(Cl)cc2)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)Cc1ccco1)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H25ClN2O2/c21-17-8-6-16(7-9-17)3-1-5-20(24)22-18-10-12-23(13-11-18)15-19-4-2-14-25-19/h2,4,6-9,14,18H,1,3,5,10-13,15H2,(H,22,24)
• InChIKey: YTUYNJQHFZNYQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-[1-(furan-2-ylmethyl)piperidin-4-yl]butanamide
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-[1-(furan-2-ylmethyl)piperidin-4-yl]butanamide
• Synonyms: 4-(4-chlorophenyl)-N-[1-(2-furylmethyl)-4-piperidinyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.777621
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.89123434
• LogD (pH = 7.4): 2.6521893
• Log P: 3.3324354
• Molar Refractivity: 100.5459 cm^3
• Polarizability: 39.06674 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.35
• LOG S: -4.69
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7