N-(3-acetylphenyl)-3-(hydroxymethyl)-3-(3-phenylpropyl)piperidine-1-carboxamide

• ChemBase ID: 783020
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: C(=O)(N1CC(CO)(CCCc2ccccc2)CCC1)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)C(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H30N2O3/c1-19(28)21-11-5-12-22(16-21)25-23(29)26-15-7-14-24(17-26,18-27)13-6-10-20-8-3-2-4-9-20/h2-5,8-9,11-12,16,27H,6-7,10,13-15,17-18H2,1H3,(H,25,29)
• InChIKey: SGLMZRKITOFGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-3-(hydroxymethyl)-3-(3-phenylpropyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-acetylphenyl)-3-(hydroxymethyl)-3-(3-phenylpropyl)piperidine-1-carboxamide
• Synonyms: N-(3-acetylphenyl)-3-(hydroxymethyl)-3-(3-phenylpropyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1144
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.662489
• LogD (pH = 7.4): 3.6624882
• Log P: 3.662489
• Molar Refractivity: 116.4783 cm^3
• Polarizability: 44.218655 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.37
• LOG S: -5.58
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7