1-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase ID: 488622
• Molecular Formular: C24H27FN4O
• Molecular Mass: 406.4957832
• Monoisotopic Mass: 406.21688972
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1c[nH]nc1c1ccccc1F)CCc1ccccc1
• InChI: InChI=1S/C24H27FN4O/c1-28(15-13-18-8-3-2-4-9-18)19-10-7-14-29(17-19)24(30)21-16-26-27-23(21)20-11-5-6-12-22(20)25/h2-6,8-9,11-12,16,19H,7,10,13-15,17H2,1H3,(H,26,27)
• InChIKey: WJBCQKDJWSGXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC Traditional name: 1-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• Synonyms: 1-{[3-(2-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-N-methyl-N-(2-phenylethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6043825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0602081
• LogD (pH = 7.4): 2.661564
• Log P: 3.8377056
• Molar Refractivity: 118.1957 cm^3
• Polarizability: 45.63324 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.78
• LOG S: -4.96
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6