1-(cyclohexylmethyl)-N-[(3-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 545045
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(ccc2)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1cccc(c1)C
• InChI: InChI=1S/C21H30N2O2/c1-16-6-5-9-18(12-16)13-22-21(25)19-10-11-20(24)23(15-19)14-17-7-3-2-4-8-17/h5-6,9,12,17,19H,2-4,7-8,10-11,13-15H2,1H3,(H,22,25)
• InChIKey: DXZQYSZIENHYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N-[(3-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-[(3-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-(3-methylbenzyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.817774
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2361984
• LogD (pH = 7.4): 3.2361987
• Log P: 3.2361987
• Molar Refractivity: 99.9592 cm^3
• Polarizability: 38.83076 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.86
• LOG S: -4.25
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5