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

• ChemBase ID: 498704
• Molecular Formular: C18H25FN2O3
• Molecular Mass: 336.4011032
• Monoisotopic Mass: 336.18492089
• SMILES: C(=O)(NC(CC(=O)O)c1ccc(cc1)F)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)NC(c1ccc(cc1)F)CC(=O)O)C
• InChI: InChI=1S/C18H25FN2O3/c1-12(2)21-9-7-14(8-10-21)18(24)20-16(11-17(22)23)13-3-5-15(19)6-4-13/h3-6,12,14,16H,7-11H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: SOGVSUQLNLTFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-3-{[1-(propan-2-yl)piperidin-4-yl]formamido}propanoic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-3-[(1-isopropylpiperidin-4-yl)formamido]propanoic acid
• Synonyms: 3-(4-fluorophenyl)-3-{[(1-isopropyl-4-piperidinyl)carbonyl]amino}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9728332
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6453563
• LogD (pH = 7.4): -0.63801235
• Log P: -0.63635737
• Molar Refractivity: 89.5395 cm^3
• Polarizability: 34.633877 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -3.44
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6