2-(4-chloro-2-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 333900
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: c1(CN2CC(N3CCCCC3)CC2)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCC(C1)N1CCCCC1)Cl
• InChI: InChI=1S/C18H25ClN2O3/c19-15-4-5-17(24-13-18(22)23)14(10-15)11-20-9-6-16(12-20)21-7-2-1-3-8-21/h4-5,10,16H,1-3,6-9,11-13H2,(H,22,23)
• InChIKey: DKSYYYJLCCYQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 4-chloro-2-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenoxyacetic acid
• Synonyms: {4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.192764
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.10621644
• LogD (pH = 7.4): -0.077912994
• Log P: -0.07674038
• Molar Refractivity: 94.681 cm^3
• Polarizability: 37.081055 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -5.64
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6