4-fluoro-N-({1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 375221
• Molecular Formular: C22H27FN2O2
• Molecular Mass: 370.4603832
• Monoisotopic Mass: 370.20565633
• SMILES: C(=O)(NCC1CN(Cc2cc(c(c(c2)C)O)C)CCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C22H27FN2O2/c1-15-10-18(11-16(2)21(15)26)14-25-9-3-4-17(13-25)12-24-22(27)19-5-7-20(23)8-6-19/h5-8,10-11,17,26H,3-4,9,12-14H2,1-2H3,(H,24,27)
• InChIKey: FNDGKZXQIAJYAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-({1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-({1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-3-yl}methyl)benzamide
• Synonyms: 4-fluoro-N-{[1-(4-hydroxy-3,5-dimethylbenzyl)-3-piperidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.227311
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0891647
• LogD (pH = 7.4): 2.7689326
• Log P: 3.9344044
• Molar Refractivity: 107.0957 cm^3
• Polarizability: 40.22493 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.9
• LOG S: -4.96
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5