N-(3,4-dimethoxyphenyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carboxamide

• ChemBase ID: 447903
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: C(=O)(N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)NC(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C24H30N2O5/c1-16(2)31-20-9-5-7-17(13-20)23(27)18-8-6-12-26(15-18)24(28)25-19-10-11-21(29-3)22(14-19)30-4/h5,7,9-11,13-14,16,18H,6,8,12,15H2,1-4H3,(H,25,28)
• InChIKey: LFKWZFZWRIAYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-3-(3-isopropoxybenzoyl)piperidine-1-carboxamide
• Synonyms: N-(3,4-dimethoxyphenyl)-3-(3-isopropoxybenzoyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.575167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6083891
• LogD (pH = 7.4): 3.608389
• Log P: 3.6083891
• Molar Refractivity: 119.9931 cm^3
• Polarizability: 45.71449 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.84
• LOG S: -5.4
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 4