3-[(1-cyclopentyl-1H-pyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol hydrochloride

• ChemBase ID: 241094
• Molecular Formular: C16H26ClN3O
• Molecular Mass: 311.85014
• Monoisotopic Mass: 311.17644015
• SMILES: n1(nc(cc1)CC1(CC2NC(C1)CC2)O)C1CCCC1.Cl
• Canonical SMILES: OC1(CC2CCC(C1)N2)Cc1ccn(n1)C1CCCC1.Cl
• InChI: InChI=1S/C16H25N3O.ClH/c20-16(9-12-5-6-13(10-16)17-12)11-14-7-8-19(18-14)15-3-1-2-4-15;/h7-8,12-13,15,17,20H,1-6,9-11H2;1H
• InChIKey: HACSISUKADFVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-cyclopentyl-1H-pyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol hydrochloride
• IUPAC Traditional name: 3-[(1-cyclopentylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol hydrochloride
• Synonyms: 3-[(1-cyclopentyl-1H-pyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol hydrochloride

Database IDs

• MDL Number: MFCD22421811
• PubChem SID: 164297004
• PubChem CID: 71756706

CALCULATED PROPERTIES

• Acid pKa: 14.397219
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8379341
• LogD (pH = 7.4): -1.5724456
• Log P: 1.3998011
• Molar Refractivity: 89.2951 cm^3
• Polarizability: 30.8733 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.606

Product Information

• Purity: 95%