N-benzyl-1-[1-(furan-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 481113
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ccccc3)CCC2)CC1)c1occc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccco1)NCc1ccccc1
• InChI: InChI=1S/C23H29N3O3/c27-22(24-16-18-6-2-1-3-7-18)19-8-4-12-26(17-19)20-10-13-25(14-11-20)23(28)21-9-5-15-29-21/h1-3,5-7,9,15,19-20H,4,8,10-14,16-17H2,(H,24,27)
• InChIKey: RUFMQHPTSNUSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-[1-(furan-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-benzyl-1-[1-(furan-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-benzyl-1'-(2-furoyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.505296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6374793
• LogD (pH = 7.4): -0.29867905
• Log P: 1.7285157
• Molar Refractivity: 112.3312 cm^3
• Polarizability: 43.003162 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: -3.91
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5