1-({[1-(3-fluoro-4-hydroxyphenyl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase ID: 585820
• Molecular Formular: C16H22FN3O3
• Molecular Mass: 323.3625832
• Monoisotopic Mass: 323.1645198
• SMILES: C(=O)(NC(c1cc(c(cc1)O)F)C)CN1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(NC(c1ccc(c(c1)F)O)C)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C16H22FN3O3/c1-10(12-2-3-14(21)13(17)8-12)19-15(22)9-20-6-4-11(5-7-20)16(18)23/h2-3,8,10-11,21H,4-7,9H2,1H3,(H2,18,23)(H,19,22)
• InChIKey: HNZMSNGLBQWDSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[1-(3-fluoro-4-hydroxyphenyl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-({[1-(3-fluoro-4-hydroxyphenyl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• Synonyms: 1-(2-{[1-(3-fluoro-4-hydroxyphenyl)ethyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.441911
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6096392
• LogD (pH = 7.4): -0.03441646
• Log P: 0.080216974
• Molar Refractivity: 84.2244 cm^3
• Polarizability: 32.28555 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.11
• LOG S: -2.38
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 5