N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase ID: 479837
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: n1(ncc(c1)CNC(=O)CCC1N(C)CCCC1)c1cc(F)ccc1
• Canonical SMILES: O=C(NCc1cnn(c1)c1cccc(c1)F)CCC1CCCCN1C
• InChI: InChI=1S/C19H25FN4O/c1-23-10-3-2-6-17(23)8-9-19(25)21-12-15-13-22-24(14-15)18-7-4-5-16(20)11-18/h4-5,7,11,13-14,17H,2-3,6,8-10,12H2,1H3,(H,21,25)
• InChIKey: SIQSLFPBFSISPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC Traditional name: N-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• Synonyms: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(1-methyl-2-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.989764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9140465
• LogD (pH = 7.4): 0.36314583
• Log P: 2.473687
• Molar Refractivity: 97.2489 cm^3
• Polarizability: 37.475178 Å^3
• Polar Surface Area: 50.16 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: 2.05
• LOG S: -3.46
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6