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

• ChemBase ID: 433949
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(CC(Cc2ccc(C(=O)O)cc2)CC1)C1CCNCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)CC1CCN(C1)C1CCNCC1
• InChI: InChI=1S/C17H24N2O2/c20-17(21)15-3-1-13(2-4-15)11-14-7-10-19(12-14)16-5-8-18-9-6-16/h1-4,14,16,18H,5-12H2,(H,20,21)
• InChIKey: LNDATISLUCLXJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(piperidin-4-yl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[1-(piperidin-4-yl)pyrrolidin-3-yl]methyl}benzoic acid
• Synonyms: 4-[(1-piperidin-4-ylpyrrolidin-3-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0249205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4563708
• LogD (pH = 7.4): -1.7012056
• Log P: -0.865086
• Molar Refractivity: 84.1093 cm^3
• Polarizability: 32.584324 Å^3
• Polar Surface Area: 52.57 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: 2.67
• LOG S: -3.58
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4