3-{[(2-phenoxyethyl)amino]methyl}pyrrolidin-3-ol

• ChemBase ID: 648172
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: C1(CCNC1)(O)CNCCOc1ccccc1
• Canonical SMILES: OC1(CNCCOc2ccccc2)CNCC1
• InChI: InChI=1S/C13H20N2O2/c16-13(6-7-14-10-13)11-15-8-9-17-12-4-2-1-3-5-12/h1-5,14-16H,6-11H2
• InChIKey: JASVNSWNTLDSQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-phenoxyethyl)amino]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: 3-{[(2-phenoxyethyl)amino]methyl}pyrrolidin-3-ol
• Synonyms: 3-{[(2-phenoxyethyl)amino]methyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025074
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.1001787
• LogD (pH = 7.4): -3.1320922
• Log P: 0.2686363
• Molar Refractivity: 66.7185 cm^3
• Polarizability: 26.83972 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.31
• LOG S: -0.18
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 6