1-(1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)piperidin-4-ol

• ChemBase ID: 774714
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: N1(C2CCN(Cc3cc(Cn4nccc4)ccc3)CC2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H30N4O/c26-21-7-13-24(14-8-21)20-5-11-23(12-6-20)16-18-3-1-4-19(15-18)17-25-10-2-9-22-25/h1-4,9-10,15,20-21,26H,5-8,11-14,16-17H2
• InChIKey: JBMIRPJPZMVBBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)piperidin-4-ol
• Synonyms: 1'-[3-(1H-pyrazol-1-ylmethyl)benzyl]-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4927332
• LogD (pH = 7.4): -1.0985142
• Log P: 1.4118415
• Molar Refractivity: 117.2921 cm^3
• Polarizability: 40.96776 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -1.43
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5