N-[(1-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}piperidin-4-yl)methyl]acetamide

• ChemBase ID: 503184
• Molecular Formular: C17H21F3N2O3
• Molecular Mass: 358.3554496
• Monoisotopic Mass: 358.1504272
• SMILES: C(=O)(N1CCC(CNC(=O)C)CC1)C(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: OC(C(=O)N1CCC(CC1)CNC(=O)C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O3/c1-11(23)21-10-12-6-8-22(9-7-12)16(25)15(24)13-2-4-14(5-3-13)17(18,19)20/h2-5,12,15,24H,6-10H2,1H3,(H,21,23)
• InChIKey: XFDKVESUYDKSSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}piperidin-4-yl)methyl]acetamide
• IUPAC Traditional name: N-[(1-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}piperidin-4-yl)methyl]acetamide
• Synonyms: N-[(1-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-4-piperidinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 32.23406 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.41779
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9047187
• LogD (pH = 7.4): 0.90471464
• Log P: 0.9047188
• Molar Refractivity: 85.9367 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 0.89
• LOG S: -2.57