N-benzyl-1-(1-butanoylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase ID: 523318
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(CC(C(=O)NCc2ccccc2)CCC1)C1CCN(C(=O)CCC)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-2-7-21(26)24-14-11-20(12-15-24)25-13-6-10-19(17-25)22(27)23-16-18-8-4-3-5-9-18/h3-5,8-9,19-20H,2,6-7,10-17H2,1H3,(H,23,27)
• InChIKey: CUIMMPIUAAGGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-(1-butanoylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-benzyl-1-(1-butanoylpiperidin-4-yl)piperidine-3-carboxamide
• Synonyms: N-benzyl-1'-butyryl-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.617259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4336796
• LogD (pH = 7.4): -0.1731649
• Log P: 1.9591991
• Molar Refractivity: 108.4977 cm^3
• Polarizability: 42.27762 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: 1.66
• LOG S: -3.21
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4