2-(3-fluoro-4-hydroxyphenyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 829985
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1cnccc1)Cc1cc(c(cc1)O)F
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Cc1ccc(c(c1)F)O)Cc1cccnc1
• InChI: InChI=1S/C20H24FN3O2/c1-23-9-6-17(7-10-23)24(14-16-3-2-8-22-13-16)20(26)12-15-4-5-19(25)18(21)11-15/h2-5,8,11,13,17,25H,6-7,9-10,12,14H2,1H3
• InChIKey: OPYBRUOXVVWFTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-hydroxyphenyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-(3-fluoro-4-hydroxyphenyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
• Synonyms: 2-(3-fluoro-4-hydroxyphenyl)-N-(1-methyl-4-piperidinyl)-N-(3-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.120048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2552434
• LogD (pH = 7.4): 0.53182703
• Log P: 0.93207115
• Molar Refractivity: 99.0853 cm^3
• Polarizability: 37.8636 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -1.1
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5