N-(2-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 329012
• Molecular Formular: C20H23FN2O2
• Molecular Mass: 342.4072232
• Monoisotopic Mass: 342.17435621
• SMILES: C(=O)(N1C(CCc2cc(O)ccc2)CCCC1)Nc1c(F)cccc1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)Nc1ccccc1F
• InChI: InChI=1S/C20H23FN2O2/c21-18-9-1-2-10-19(18)22-20(25)23-13-4-3-7-16(23)12-11-15-6-5-8-17(24)14-15/h1-2,5-6,8-10,14,16,24H,3-4,7,11-13H2,(H,22,25)
• InChIKey: NKEZDUXHPKGVMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(2-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 3.65
• LOG S: -4.23
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2

JChem

• LogD (pH = 5.5): 4.531688
• LogD (pH = 7.4): 4.528
• Log P: 4.5317354
• Molar Refractivity: 97.3692 cm^3
• Polarizability: 36.517887 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.460784
• H Acceptors: 2
• H Donor: 2