methyl 4-({3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)benzoate

• ChemBase ID: 691774
• Molecular Formular: C23H24ClN3O2
• Molecular Mass: 409.90856
• Monoisotopic Mass: 409.1557047
• SMILES: c1(c(c2ccc(cc2)Cl)cn[nH]1)C1CN(Cc2ccc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClN3O2/c1-29-23(28)18-6-4-16(5-7-18)14-27-12-2-3-19(15-27)22-21(13-25-26-22)17-8-10-20(24)11-9-17/h4-11,13,19H,2-3,12,14-15H2,1H3,(H,25,26)
• InChIKey: MLQZJCARJGZRNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.394527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3647957
• LogD (pH = 7.4): 2.8897498
• Log P: 4.628367
• Molar Refractivity: 116.8957 cm^3
• Polarizability: 45.7272 Å^3
• Polar Surface Area: 58.22 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: 4.91
• LOG S: -6.26
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5