1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1H-pyrazol-3-yl)piperidine

• ChemBase ID: 584317
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CCC(c2n[nH]cc2)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C19H25N3O/c1-23-19-12-16-4-2-3-15(16)11-17(19)13-22-9-6-14(7-10-22)18-5-8-20-21-18/h5,8,11-12,14H,2-4,6-7,9-10,13H2,1H3,(H,20,21)
• InChIKey: MJSOKUZZIGKXEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1H-pyrazol-3-yl)piperidine
• IUPAC Traditional name: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1H-pyrazol-3-yl)piperidine
• Synonyms: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1H-pyrazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.13967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6308894
• LogD (pH = 7.4): 2.3894126
• Log P: 3.4699132
• Molar Refractivity: 94.0202 cm^3
• Polarizability: 35.65573 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: 2.97
• LOG S: -3.0
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4