1-[2-({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-3-ol

• ChemBase ID: 694130
• Molecular Formular: C24H29ClN4O2
• Molecular Mass: 440.96566
• Monoisotopic Mass: 440.19790387
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCCN1CC(O)CCC1)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCN1CCCC(C1)O
• InChI: InChI=1S/C24H29ClN4O2/c1-31-21-10-8-19(9-11-21)29-16-18(24(27-29)22-6-2-3-7-23(22)25)15-26-12-14-28-13-4-5-20(30)17-28/h2-3,6-11,16,20,26,30H,4-5,12-15,17H2,1H3
• InChIKey: SYWSXJJABHATIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}amino)ethyl]piperidin-3-ol
• Synonyms: 1-[2-({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.06079306
• LogD (pH = 7.4): 2.0260763
• Log P: 3.8909693
• Molar Refractivity: 125.2225 cm^3
• Polarizability: 50.4388 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.46
• LOG S: -3.88
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 7