N-benzyl-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 375713
• Molecular Formular: C24H37N3O2
• Molecular Mass: 399.56948
• Monoisotopic Mass: 399.28857744
• SMILES: N1(CC(C(=O)NCc2ccccc2)CCC1)C1CCN(C(=O)CC(C)(C)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CC(C)(C)C)NCc1ccccc1
• InChI: InChI=1S/C24H37N3O2/c1-24(2,3)16-22(28)26-14-11-21(12-15-26)27-13-7-10-20(18-27)23(29)25-17-19-8-5-4-6-9-19/h4-6,8-9,20-21H,7,10-18H2,1-3H3,(H,25,29)
• InChIKey: HDCGKEFHIMFPJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-benzyl-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-benzyl-1'-(3,3-dimethylbutanoyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.617259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.84661365
• LogD (pH = 7.4): 0.4139013
• Log P: 2.5462654
• Molar Refractivity: 117.5214 cm^3
• Polarizability: 45.96385 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -4.29
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6