2-hydroxy-5-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase ID: 653019
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C(CCN2C(=O)CCC2)CCCC1)O
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C19H26N2O4/c22-17-7-6-14(12-16(17)19(24)25)13-21-9-2-1-4-15(21)8-11-20-10-3-5-18(20)23/h6-7,12,15,22H,1-5,8-11,13H2,(H,24,25)
• InChIKey: TXBBOXWPONSOOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid
• Synonyms: 2-hydroxy-5-({2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2865279
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3697583
• LogD (pH = 7.4): -0.38858873
• Log P: -0.3700634
• Molar Refractivity: 95.701 cm^3
• Polarizability: 36.649853 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.23
• LOG S: -3.05
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 6