N-({1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-3-yl}methyl)-4-fluorobenzamide

• ChemBase ID: 712208
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC(CNC(=O)c2ccc(cc2)F)CCC1)C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C21H27FN4O2/c1-14-15(2)24-25-19(14)9-10-20(27)26-11-3-4-16(13-26)12-23-21(28)17-5-7-18(22)8-6-17/h5-8,16H,3-4,9-13H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: WDYIXZHSJGSPHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• IUPAC Traditional name: N-({1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• Synonyms: N-({1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-3-yl}methyl)-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7191105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1158738
• LogD (pH = 7.4): 2.11611
• Log P: 2.1161132
• Molar Refractivity: 107.4684 cm^3
• Polarizability: 39.834965 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.06
• LOG S: -4.63
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6