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

• ChemBase ID: 428412
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: [C@@H]1(NC(=O)C2CCN(Cc3occc3)CC2)[C@H](c2c(C1)cccc2)N
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C20H25N3O2/c21-19-17-6-2-1-4-15(17)12-18(19)22-20(24)14-7-9-23(10-8-14)13-16-5-3-11-25-16/h1-6,11,14,18-19H,7-10,12-13,21H2,(H,22,24)/t18-,19-/m0/s1
• InChIKey: YLRSAKHGXZKGBL-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.257923
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9965465
• LogD (pH = 7.4): -0.74323344
• Log P: 1.5516453
• Molar Refractivity: 97.3048 cm^3
• Polarizability: 37.997547 Å^3
• Polar Surface Area: 71.5 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: 2.2
• LOG S: -3.55
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 4