1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(1H-pyrazol-5-yl)piperidine

• ChemBase ID: 560279
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C19H25N3O/c1-23-19-11-15-5-2-4-14(15)10-17(19)13-22-9-3-6-16(12-22)18-7-8-20-21-18/h7-8,10-11,16H,2-6,9,12-13H2,1H3,(H,20,21)
• InChIKey: CAWYJKVPPITDLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2H-pyrazol-3-yl)piperidine
• Synonyms: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13359492
• LogD (pH = 7.4): 1.8076465
• Log P: 3.2236342
• Molar Refractivity: 94.2738 cm^3
• Polarizability: 35.656193 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.39
• LOG S: -3.36
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4