4-{1-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 499900
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CC1)C1CCN(C(=O)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCC(C1)c1ccc(cc1)C(=O)O)C(C)C
• InChI: InChI=1S/C20H28N2O3/c1-14(2)19(23)21-11-8-18(9-12-21)22-10-7-17(13-22)15-3-5-16(6-4-15)20(24)25/h3-6,14,17-18H,7-13H2,1-2H3,(H,24,25)
• InChIKey: NXVXJHKIJCKUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-3-yl}benzoic acid
• Synonyms: 4-[1-(1-isobutyryl-4-piperidinyl)-3-pyrrolidinyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8993356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.489538
• LogD (pH = 7.4): -0.48249274
• Log P: -0.4815942
• Molar Refractivity: 98.2756 cm^3
• Polarizability: 37.791523 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -3.98
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4