1-[1-(2,2-dimethylbutanoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase ID: 461665
• Molecular Formular: C25H39N3O2
• Molecular Mass: 413.59606
• Monoisotopic Mass: 413.3042275
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1)C(CC)(C)C
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1)(C)C
• InChI: InChI=1S/C25H39N3O2/c1-4-25(2,3)24(30)27-17-13-22(14-18-27)28-16-8-11-21(19-28)23(29)26-15-12-20-9-6-5-7-10-20/h5-7,9-10,21-22H,4,8,11-19H2,1-3H3,(H,26,29)
• InChIKey: ZZCFLXPJNWQNDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,2-dimethylbutanoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(2,2-dimethylbutanoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• Synonyms: 1'-(2,2-dimethylbutanoyl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.829678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.042126212
• LogD (pH = 7.4): 1.230987
• Log P: 3.346861
• Molar Refractivity: 122.3282 cm^3
• Polarizability: 47.809437 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.53
• LOG S: -5.23
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7