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

• ChemBase ID: 335038
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: C(=O)(c1cc(CC2CN(CC2)CCCOC)ccc1)O
• Canonical SMILES: COCCCN1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H23NO3/c1-20-9-3-7-17-8-6-14(12-17)10-13-4-2-5-15(11-13)16(18)19/h2,4-5,11,14H,3,6-10,12H2,1H3,(H,18,19)
• InChIKey: QSARZVGOLJBRHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8697457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5290699
• LogD (pH = 7.4): -0.52169484
• Log P: -0.5213348
• Molar Refractivity: 79.8618 cm^3
• Polarizability: 30.636719 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -3.52
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7