N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase ID: 410552
• Molecular Formular: C18H27FN2O2
• Molecular Mass: 322.4175832
• Monoisotopic Mass: 322.20565633
• SMILES: N1(CCC(CC(=O)NCC(c2ccc(cc2)F)O)CC1)C(C)C
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCC(c1ccc(cc1)F)O
• InChI: InChI=1S/C18H27FN2O2/c1-13(2)21-9-7-14(8-10-21)11-18(23)20-12-17(22)15-3-5-16(19)6-4-15/h3-6,13-14,17,22H,7-12H2,1-2H3,(H,20,23)
• InChIKey: XBQGCGAJQXESIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(1-isopropylpiperidin-4-yl)acetamide
• Synonyms: N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(1-isopropyl-4-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.029737
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4558597
• LogD (pH = 7.4): -0.045739025
• Log P: 1.8788382
• Molar Refractivity: 89.6229 cm^3
• Polarizability: 34.706287 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.99
• LOG S: -3.25
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6