4-(1H-imidazol-1-ylmethyl)-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-ol

• ChemBase ID: 571493
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1(nccc1)Cc1c(CN2CCC(Cn3cncc3)(CC2)O)cccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1ccccc1Cn1cccn1)Cn1ccnc1
• InChI: InChI=1S/C20H25N5O/c26-20(16-24-13-9-21-17-24)6-11-23(12-7-20)14-18-4-1-2-5-19(18)15-25-10-3-8-22-25/h1-5,8-10,13,17,26H,6-7,11-12,14-16H2
• InChIKey: JFNQVOORQXDYKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-ol
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-ol
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.253278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1612234
• LogD (pH = 7.4): -0.086938284
• Log P: 1.215731
• Molar Refractivity: 113.6711 cm^3
• Polarizability: 39.12196 Å^3
• Polar Surface Area: 59.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.5
• LOG S: -1.18
• Polar Surface Area: 59.11 Å^2
• Rotatable Bonds: 6