4-fluoro-N-({1-[4-(2-methylpropyl)benzoyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 831917
• Molecular Formular: C24H29FN2O2
• Molecular Mass: 396.4976632
• Monoisotopic Mass: 396.2213064
• SMILES: N1(C(=O)c2ccc(cc2)CC(C)C)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C24H29FN2O2/c1-17(2)14-18-5-7-21(8-6-18)24(29)27-13-3-4-19(16-27)15-26-23(28)20-9-11-22(25)12-10-20/h5-12,17,19H,3-4,13-16H2,1-2H3,(H,26,28)
• InChIKey: IVMRIDOZXVUCJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-({1-[4-(2-methylpropyl)benzoyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-({1-[4-(2-methylpropyl)benzoyl]piperidin-3-yl}methyl)benzamide
• Synonyms: 4-fluoro-N-{[1-(4-isobutylbenzoyl)-3-piperidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.489874
• LogD (pH = 7.4): 4.4898744
• Log P: 4.4898744
• Molar Refractivity: 114.1533 cm^3
• Polarizability: 42.847504 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.26
• LOG S: -5.85
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5