(3R,5S)-N-butyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-3-carboxamide

• ChemBase ID: 517203
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: [C@@H]1(C(=O)NCCCC)C[C@H](COc2cc3c(cc2)CCC3)CNC1
• Canonical SMILES: CCCCNC(=O)[C@H]1CNC[C@H](C1)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H30N2O2/c1-2-3-9-22-20(23)18-10-15(12-21-13-18)14-24-19-8-7-16-5-4-6-17(16)11-19/h7-8,11,15,18,21H,2-6,9-10,12-14H2,1H3,(H,22,23)/t15-,18+/m0/s1
• InChIKey: OESBYGJTEWJWHH-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-butyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-butyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-3-carboxamide
• Synonyms: (3R,5S)-N-butyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.762487
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.06519091
• LogD (pH = 7.4): 1.1193223
• Log P: 3.0884602
• Molar Refractivity: 96.9564 cm^3
• Polarizability: 37.90996 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.88
• LOG S: -4.25
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5