3-(hydroxymethyl)-N-(4-methoxy-3-propanamidophenyl)piperidine-1-carboxamide

• ChemBase ID: 523608
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: C(=O)(N1CC(CO)CCC1)Nc1cc(NC(=O)CC)c(cc1)OC
• Canonical SMILES: OCC1CCCN(C1)C(=O)Nc1ccc(c(c1)NC(=O)CC)OC
• InChI: InChI=1S/C17H25N3O4/c1-3-16(22)19-14-9-13(6-7-15(14)24-2)18-17(23)20-8-4-5-12(10-20)11-21/h6-7,9,12,21H,3-5,8,10-11H2,1-2H3,(H,18,23)(H,19,22)
• InChIKey: DXUAPBXWGHXYTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-N-(4-methoxy-3-propanamidophenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(hydroxymethyl)-N-(4-methoxy-3-propanamidophenyl)piperidine-1-carboxamide
• Synonyms: 3-(hydroxymethyl)-N-[4-methoxy-3-(propionylamino)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.31286
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.92555475
• LogD (pH = 7.4): 0.92554975
• Log P: 0.9255548
• Molar Refractivity: 93.7877 cm^3
• Polarizability: 34.721207 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.47
• LOG S: -2.05
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5