N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 730980
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: N1(C(=O)CCC(C(=O)NCC2(CCN(CC2)C)O)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCC1(O)CCN(CC1)C
• InChI: InChI=1S/C21H31N3O4/c1-23-10-8-21(27,9-11-23)15-22-20(26)17-6-7-19(25)24(14-17)13-16-4-3-5-18(12-16)28-2/h3-5,12,17,27H,6-11,13-15H2,1-2H3,(H,22,26)
• InChIKey: JIJUAOINUMJNMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-[(4-hydroxy-1-methyl-4-piperidinyl)methyl]-1-(3-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 41.745426 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.286342
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1820462
• LogD (pH = 7.4): -1.434723
• Log P: -0.28870445
• Molar Refractivity: 107.2692 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: -0.27
• LOG S: -3.12