N-{[1-(4-phenylbutanoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase ID: 531451
• Molecular Formular: C27H30N2O2
• Molecular Mass: 414.5393
• Monoisotopic Mass: 414.23072821
• SMILES: N1(C(=O)CCCc2ccccc2)CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccc2c1cccc2)CCCc1ccccc1
• InChI: InChI=1S/C27H30N2O2/c30-26(17-6-11-21-9-2-1-3-10-21)29-18-8-12-22(20-29)19-28-27(31)25-16-7-14-23-13-4-5-15-24(23)25/h1-5,7,9-10,13-16,22H,6,8,11-12,17-20H2,(H,28,31)
• InChIKey: QBRUQPXSULHVEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-phenylbutanoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC Traditional name: N-{[1-(4-phenylbutanoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• Synonyms: N-{[1-(4-phenylbutanoyl)-3-piperidinyl]methyl}-1-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402771
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5163736
• LogD (pH = 7.4): 4.516374
• Log P: 4.516374
• Molar Refractivity: 124.8487 cm^3
• Polarizability: 49.21115 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.79
• LOG S: -6.48
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7