N-benzyl-1-[1-(furan-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 738639
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: C(=O)(c1cocc1)N1CCC(N2CC(C(=O)NCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cocc1)NCc1ccccc1
• InChI: InChI=1S/C23H29N3O3/c27-22(24-15-18-5-2-1-3-6-18)19-7-4-11-26(16-19)21-8-12-25(13-9-21)23(28)20-10-14-29-17-20/h1-3,5-6,10,14,17,19,21H,4,7-9,11-13,15-16H2,(H,24,27)
• InChIKey: PAJGSJYDUUGDKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.541139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5666674
• LogD (pH = 7.4): -0.25249153
• Log P: 1.8085146
• Molar Refractivity: 112.4537 cm^3
• Polarizability: 42.99972 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -3.57
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5