4-chloro-2-({3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 505536
• Molecular Formular: C19H26ClN3O
• Molecular Mass: 347.88224
• Monoisotopic Mass: 347.17644015
• SMILES: c1(c(C2CN(Cc3c(ccc(c3)Cl)O)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: CC(Cc1cn[nH]c1C1CCCN(C1)Cc1cc(Cl)ccc1O)C
• InChI: InChI=1S/C19H26ClN3O/c1-13(2)8-15-10-21-22-19(15)14-4-3-7-23(11-14)12-16-9-17(20)5-6-18(16)24/h5-6,9-10,13-14,24H,3-4,7-8,11-12H2,1-2H3,(H,21,22)
• InChIKey: OJZNDYYGELVBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-({3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 4-chloro-2-({3-[4-(2-methylpropyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)phenol
• Synonyms: 4-chloro-2-{[3-(4-isobutyl-1H-pyrazol-5-yl)-1-piperidinyl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 100.5069 cm^3
• Polarizability: 38.24127 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 7.7459316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2932314
• LogD (pH = 7.4): 2.83666
• Log P: 3.1919944

供应商提供(Chembridge)

• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 4.56
• LOG S: -4.46