4-benzyl-N-(2-fluoro-4-methoxyphenyl)-4-hydroxypiperidine-1-carboxamide

• ChemBase ID: 732860
• Molecular Formular: C20H23FN2O3
• Molecular Mass: 358.4066232
• Monoisotopic Mass: 358.16927083
• SMILES: C(=O)(N1CCC(CC1)(Cc1ccccc1)O)Nc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)N1CCC(CC1)(O)Cc1ccccc1
• InChI: InChI=1S/C20H23FN2O3/c1-26-16-7-8-18(17(21)13-16)22-19(24)23-11-9-20(25,10-12-23)14-15-5-3-2-4-6-15/h2-8,13,25H,9-12,14H2,1H3,(H,22,24)
• InChIKey: KPHKVFUQMPTENU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-N-(2-fluoro-4-methoxyphenyl)-4-hydroxypiperidine-1-carboxamide
• IUPAC Traditional name: 4-benzyl-N-(2-fluoro-4-methoxyphenyl)-4-hydroxypiperidine-1-carboxamide
• Synonyms: 4-benzyl-N-(2-fluoro-4-methoxyphenyl)-4-hydroxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.639578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5647557
• LogD (pH = 7.4): 2.5647323
• Log P: 2.5647562
• Molar Refractivity: 99.0522 cm^3
• Polarizability: 37.15281 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.51
• LOG S: -3.96
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4