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

• ChemBase ID: 390349
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)CC(CN1CCCC1)(C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-21(2,15-22-11-3-4-12-22)16-23-13-5-6-19(14-23)17-7-9-18(10-8-17)20(24)25/h7-10,19H,3-6,11-16H2,1-2H3,(H,24,25)
• InChIKey: UDAKTDFINCIACV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-[1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9197922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5542291
• LogD (pH = 7.4): 0.21841477
• Log P: 0.86309564
• Molar Refractivity: 103.1377 cm^3
• Polarizability: 39.956287 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.25
• LOG S: -5.34
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6