N-[(1-cyclohexanecarbonylpiperidin-3-yl)methyl]naphthalene-1-carboxamide

• ChemBase ID: 586735
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: N1(C(=O)C2CCCCC2)CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccc2c1cccc2)C1CCCCC1
• InChI: InChI=1S/C24H30N2O2/c27-23(22-14-6-12-19-9-4-5-13-21(19)22)25-16-18-8-7-15-26(17-18)24(28)20-10-2-1-3-11-20/h4-6,9,12-14,18,20H,1-3,7-8,10-11,15-17H2,(H,25,27)
• InChIKey: QQEPAKMWPGXATM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclohexanecarbonylpiperidin-3-yl)methyl]naphthalene-1-carboxamide
• IUPAC Traditional name: N-[(1-cyclohexanecarbonylpiperidin-3-yl)methyl]naphthalene-1-carboxamide
• Synonyms: N-{[1-(cyclohexylcarbonyl)-3-piperidinyl]methyl}-1-naphthamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.906399
• Log P: 3.906399
• Molar Refractivity: 112.127 cm^3
• Polarizability: 44.38296 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.402771
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9063966

供应商提供(Chembridge)

• Log P: 3.34
• LOG S: -5.55
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1