6-oxo-N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase ID: 422277
• Molecular Formular: C19H28N2O5
• Molecular Mass: 364.43602
• Monoisotopic Mass: 364.19982201
• SMILES: C(=O)(N(Cc1c(cc(c(c1)OC)OC)OC)C(C)C)C1CNC(=O)CC1
• Canonical SMILES: COc1cc(OC)c(cc1CN(C(=O)C1CCC(=O)NC1)C(C)C)OC
• InChI: InChI=1S/C19H28N2O5/c1-12(2)21(19(23)13-6-7-18(22)20-10-13)11-14-8-16(25-4)17(26-5)9-15(14)24-3/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,20,22)
• InChIKey: ISFWDCZOYBWOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-isopropyl-6-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
• Synonyms: N-isopropyl-6-oxo-N-(2,4,5-trimethoxybenzyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.90886307
• Log P: 0.9088632
• Molar Refractivity: 97.73 cm^3
• Polarizability: 38.02012 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.933195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9088629

供应商提供(Chembridge)

• Log P: 0.99
• LOG S: -2.71
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1