N-(3-chloro-4-methoxyphenyl)-3-[1-(furan-3-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 770196
• Molecular Formular: C20H25ClN2O3
• Molecular Mass: 376.8771
• Monoisotopic Mass: 376.15537035
• SMILES: N1(Cc2cocc2)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)Cc1cocc1
• InChI: InChI=1S/C20H25ClN2O3/c1-25-19-6-5-17(11-18(19)21)22-20(24)7-4-15-3-2-9-23(12-15)13-16-8-10-26-14-16/h5-6,8,10-11,14-15H,2-4,7,9,12-13H2,1H3,(H,22,24)
• InChIKey: KBSJXBOIGPFBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-[1-(furan-3-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-[1-(furan-3-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-[1-(3-furylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4262705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8572893
• LogD (pH = 7.4): 2.6111176
• Log P: 3.7197978
• Molar Refractivity: 104.1404 cm^3
• Polarizability: 39.76741 Å^3
• Polar Surface Area: 54.71 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: 4.09
• LOG S: -3.98
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6