3-{1-[3-(furan-2-yl)benzoyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase ID: 424040
• Molecular Formular: C27H30N2O4
• Molecular Mass: 446.5381
• Monoisotopic Mass: 446.22055745
• SMILES: N1(C(=O)c2cc(c3occc3)ccc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C27H30N2O4/c1-32-24-10-2-6-21(16-24)18-28-26(30)13-12-20-7-4-14-29(19-20)27(31)23-9-3-8-22(17-23)25-11-5-15-33-25/h2-3,5-6,8-11,15-17,20H,4,7,12-14,18-19H2,1H3,(H,28,30)
• InChIKey: JPMRVCWDTLRZJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(furan-2-yl)benzoyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-{1-[3-(furan-2-yl)benzoyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• Synonyms: 3-{1-[3-(2-furyl)benzoyl]-3-piperidinyl}-N-(3-methoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7464797
• LogD (pH = 7.4): 3.74648
• Log P: 3.74648
• Molar Refractivity: 127.7326 cm^3
• Polarizability: 50.14104 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.77
• LOG S: -6.16
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 7