5-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-2-methoxybenzoic acid

• ChemBase ID: 370331
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(CN2CCCCC2)(CC1)O)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C19H28N2O4/c1-25-17-6-5-15(11-16(17)18(22)23)12-21-10-7-19(24,14-21)13-20-8-3-2-4-9-20/h5-6,11,24H,2-4,7-10,12-14H2,1H3,(H,22,23)
• InChIKey: XGMRDHOFLWTNBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-2-methoxybenzoic acid
• IUPAC Traditional name: 5-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-2-methoxybenzoic acid
• Synonyms: 5-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-2-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2106228
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6014905
• LogD (pH = 7.4): -1.3670942
• Log P: -1.2975436
• Molar Refractivity: 97.2297 cm^3
• Polarizability: 37.647682 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.72
• LOG S: -3.21
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 6