2-{[1-(carbamoylmethyl)piperidin-4-yl]formamido}-2-(3-fluorophenyl)acetic acid

• ChemBase ID: 639559
• Molecular Formular: C16H20FN3O4
• Molecular Mass: 337.3461032
• Monoisotopic Mass: 337.14378436
• SMILES: N(C(=O)C1CCN(CC(=O)N)CC1)C(C(=O)O)c1cc(F)ccc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC(c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C16H20FN3O4/c17-12-3-1-2-11(8-12)14(16(23)24)19-15(22)10-4-6-20(7-5-10)9-13(18)21/h1-3,8,10,14H,4-7,9H2,(H2,18,21)(H,19,22)(H,23,24)
• InChIKey: KCXUTMYJMBFJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(carbamoylmethyl)piperidin-4-yl]formamido}-2-(3-fluorophenyl)acetic acid
• IUPAC Traditional name: {[1-(carbamoylmethyl)piperidin-4-yl]formamido}(3-fluorophenyl)acetic acid
• Synonyms: ({[1-(2-amino-2-oxoethyl)-4-piperidinyl]carbonyl}amino)(3-fluorophenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4764538
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8005106
• LogD (pH = 7.4): -3.0560648
• Log P: -2.8042088
• Molar Refractivity: 83.6546 cm^3
• Polarizability: 32.260807 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