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

• ChemBase ID: 445587
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C20H24N2O3/c23-18-12-15-4-1-2-6-17(15)19(18)21-20(24)14-7-9-22(10-8-14)13-16-5-3-11-25-16/h1-6,11,14,18-19,23H,7-10,12-13H2,(H,21,24)/t18-,19+/m0/s1
• InChIKey: CNUOCDFSWHBRMD-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.970057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0728533
• LogD (pH = 7.4): 0.6980025
• Log P: 1.658527
• Molar Refractivity: 95.6473 cm^3
• Polarizability: 37.090633 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -3.39
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 4