{4-benzyl-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methanol

• ChemBase ID: 754617
• Molecular Formular: C23H33N3O
• Molecular Mass: 367.52762
• Monoisotopic Mass: 367.26236269
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1c[nH]nc1C1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C23H33N3O/c27-18-23(15-19-7-3-1-4-8-19)11-13-26(14-12-23)17-21-16-24-25-22(21)20-9-5-2-6-10-20/h1,3-4,7-8,16,20,27H,2,5-6,9-15,17-18H2,(H,24,25)
• InChIKey: BVYCHAUGSLXJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-benzyl-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methanol
• IUPAC Traditional name: {4-benzyl-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methanol
• Synonyms: {4-benzyl-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610798
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3295434
• LogD (pH = 7.4): 3.0821743
• Log P: 4.198733
• Molar Refractivity: 111.7182 cm^3
• Polarizability: 43.056797 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.08
• LOG S: -3.75
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6