1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 645214
• Molecular Formular: C25H33N3O2
• Molecular Mass: 407.54842
• Monoisotopic Mass: 407.25727731
• SMILES: N1(CC(C(=O)NCc2occc2)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)NCc1ccco1
• InChI: InChI=1S/C25H33N3O2/c29-25(26-17-24-8-4-14-30-24)21-7-3-11-28(18-21)22-9-12-27(13-10-22)23-15-19-5-1-2-6-20(19)16-23/h1-2,4-6,8,14,21-23H,3,7,9-13,15-18H2,(H,26,29)
• InChIKey: YRHDHHNMVDMXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(2,3-dihydro-1H-inden-2-yl)-N-(2-furylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8275552
• LogD (pH = 7.4): -0.3555298
• Log P: 2.7602367
• Molar Refractivity: 119.7369 cm^3
• Polarizability: 46.32999 Å^3
• Polar Surface Area: 48.72 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: 2.77
• LOG S: -3.67
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 5