ethyl 2-(1-{3-[(4-fluorophenyl)formamido]propanoyl}piperidin-2-yl)acetate

• ChemBase ID: 427554
• Molecular Formular: C19H25FN2O4
• Molecular Mass: 364.4112032
• Monoisotopic Mass: 364.17983551
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)F)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O4/c1-2-26-18(24)13-16-5-3-4-12-22(16)17(23)10-11-21-19(25)14-6-8-15(20)9-7-14/h6-9,16H,2-5,10-13H2,1H3,(H,21,25)
• InChIKey: WMNHYGPFMUYXHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-{3-[(4-fluorophenyl)formamido]propanoyl}piperidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1-{3-[(4-fluorophenyl)formamido]propanoyl}piperidin-2-yl)acetate
• Synonyms: ethyl {1-[N-(4-fluorobenzoyl)-beta-alanyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.760625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6735007
• LogD (pH = 7.4): 1.6735009
• Log P: 1.6735009
• Molar Refractivity: 94.763 cm^3
• Polarizability: 36.247765 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -4.25
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8