4-[1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 502433
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: N1(C(=O)CCC2CC2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCC1CC1
• InChI: InChI=1S/C18H23NO3/c20-17(10-5-13-3-4-13)19-11-1-2-16(12-19)14-6-8-15(9-7-14)18(21)22/h6-9,13,16H,1-5,10-12H2,(H,21,22)
• InChIKey: PLCPBQOTEWWALS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-[1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0672708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3917303
• LogD (pH = 7.4): -0.28247562
• Log P: 2.836756
• Molar Refractivity: 84.7994 cm^3
• Polarizability: 32.660038 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.39
• LOG S: -4.29
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5