{3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-3-yl}methanol

• ChemBase ID: 412678
• Molecular Formular: C21H28FN3O2
• Molecular Mass: 373.4643232
• Monoisotopic Mass: 373.21655537
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC(C1)(CO)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H28FN3O2/c1-3-5-18-12-19(24(2)23-18)20(27)25-11-4-10-21(14-25,15-26)13-16-6-8-17(22)9-7-16/h6-9,12,26H,3-5,10-11,13-15H2,1-2H3
• InChIKey: IATNBCRDMNCTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(4-fluorophenyl)methyl]-1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidin-3-yl}methanol
• Synonyms: {3-(4-fluorobenzyl)-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.929128
• LogD (pH = 7.4): 2.9292161
• Log P: 2.9292173
• Molar Refractivity: 115.2289 cm^3
• Polarizability: 39.232094 Å^3
• Polar Surface Area: 58.36 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: 2.37
• LOG S: -5.11
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4