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

• ChemBase ID: 520711
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: C(=O)(c1ccc(CC2CN(CC2)CCCO)cc1)O
• Canonical SMILES: OCCCN1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H21NO3/c17-9-1-7-16-8-6-13(11-16)10-12-2-4-14(5-3-12)15(18)19/h2-5,13,17H,1,6-11H2,(H,18,19)
• InChIKey: NPXKOHRGJATTSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0284348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1753325
• LogD (pH = 7.4): -1.165209
• Log P: -1.1644248
• Molar Refractivity: 75.1106 cm^3
• Polarizability: 28.724628 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -2.49
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6