N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 647472
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C)C
• InChI: InChI=1S/C21H29FN4O/c1-4-11-26-15-19(16(2)23-26)21(27)24(3)18-9-7-12-25(14-18)13-17-8-5-6-10-20(17)22/h5-6,8,10,15,18H,4,7,9,11-14H2,1-3H3
• InChIKey: WRMRBRGHIXSSIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,3-dimethyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3121736
• LogD (pH = 7.4): 2.829273
• Log P: 3.061183
• Molar Refractivity: 117.7566 cm^3
• Polarizability: 40.117672 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.66
• LOG S: -3.99
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4