4-fluoro-N-({1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 852377
• Molecular Formular: C24H25FN4O2
• Molecular Mass: 420.4793032
• Monoisotopic Mass: 420.19615428
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C24H25FN4O2/c25-22-9-7-20(8-10-22)23(30)26-15-19-5-2-12-28(16-19)24(31)21-6-1-4-18(14-21)17-29-13-3-11-27-29/h1,3-4,6-11,13-14,19H,2,5,12,15-17H2,(H,26,30)
• InChIKey: AAYWSTPWQNFFKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-({1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-({1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl}methyl)benzamide
• Synonyms: 4-fluoro-N-({1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9525058
• LogD (pH = 7.4): 2.9526281
• Log P: 2.9526296
• Molar Refractivity: 128.8775 cm^3
• Polarizability: 43.74078 Å^3
• Polar Surface Area: 67.23 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: 2.19
• LOG S: -5.84
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6