1-cycloheptyl-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 445602
• Molecular Formular: C24H34N2O3
• Molecular Mass: 398.53836
• Monoisotopic Mass: 398.25694296
• SMILES: N1(CC(C(=O)NCc2cc3c(OC(C3)(C)C)cc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C24H34N2O3/c1-24(2)14-19-13-17(9-11-21(19)29-24)15-25-23(28)18-10-12-22(27)26(16-18)20-7-5-3-4-6-8-20/h9,11,13,18,20H,3-8,10,12,14-16H2,1-2H3,(H,25,28)
• InChIKey: LUQBZKFJCWAQMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-cycloheptyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-cycloheptyl-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.590324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.431702
• LogD (pH = 7.4): 3.4317021
• Log P: 3.4317021
• Molar Refractivity: 113.618 cm^3
• Polarizability: 44.299965 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.56
• LOG S: -5.41
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4