2-{[1-(carbamoylmethyl)piperidin-4-yl]formamido}-2-(2-fluorophenyl)acetic acid

• ChemBase ID: 697295
• Molecular Formular: C16H20FN3O4
• Molecular Mass: 337.3461032
• Monoisotopic Mass: 337.14378436
• SMILES: N(C(c1c(F)cccc1)C(=O)O)C(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC(c1ccccc1F)C(=O)O
• InChI: InChI=1S/C16H20FN3O4/c17-12-4-2-1-3-11(12)14(16(23)24)19-15(22)10-5-7-20(8-6-10)9-13(18)21/h1-4,10,14H,5-9H2,(H2,18,21)(H,19,22)(H,23,24)
• InChIKey: KUNWBERFFJBGMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(carbamoylmethyl)piperidin-4-yl]formamido}-2-(2-fluorophenyl)acetic acid
• IUPAC Traditional name: {[1-(carbamoylmethyl)piperidin-4-yl]formamido}(2-fluorophenyl)acetic acid
• Synonyms: ({[1-(2-amino-2-oxoethyl)-4-piperidinyl]carbonyl}amino)(2-fluorophenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4753973
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8005745
• LogD (pH = 7.4): -3.0561278
• Log P: -2.8042552
• Molar Refractivity: 83.6546 cm^3
• Polarizability: 32.26064 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.07
• LOG S: -2.91
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 6