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

• ChemBase ID: 592325
• Molecular Formular: C18H23ClN2O5
• Molecular Mass: 382.83862
• Monoisotopic Mass: 382.12954953
• SMILES: N1(C(=O)COC)CCC(C(=O)NC(CC(=O)O)c2cc(Cl)ccc2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NC(c1cccc(c1)Cl)CC(=O)O
• InChI: InChI=1S/C18H23ClN2O5/c1-26-11-16(22)21-7-5-12(6-8-21)18(25)20-15(10-17(23)24)13-3-2-4-14(19)9-13/h2-4,9,12,15H,5-8,10-11H2,1H3,(H,20,25)(H,23,24)
• InChIKey: NDFYBGOCJOEODG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.294602
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39353186
• LogD (pH = 7.4): -2.130851
• Log P: 0.83606726
• Molar Refractivity: 95.6851 cm^3
• Polarizability: 37.299732 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.0
• LOG S: -2.85
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7