4-{1-[1-(hydroxymethyl)cyclopropanecarbonyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 343096
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: C1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H21NO4/c19-11-17(7-8-17)16(22)18-9-1-2-14(10-18)12-3-5-13(6-4-12)15(20)21/h3-6,14,19H,1-2,7-11H2,(H,20,21)
• InChIKey: SAJDIZQONYEFFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(hydroxymethyl)cyclopropanecarbonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[1-(hydroxymethyl)cyclopropanecarbonyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-(1-{[1-(hydroxymethyl)cyclopropyl]carbonyl}piperidin-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.067261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.033803627
• LogD (pH = 7.4): -1.6404027
• Log P: 1.478829
• Molar Refractivity: 81.899 cm^3
• Polarizability: 31.464262 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.34
• LOG S: -2.56
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4