1-(2-methoxy-4-{[(3-phenylpropyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 359449
• Molecular Formular: C24H34N2O3
• Molecular Mass: 398.53836
• Monoisotopic Mass: 398.25694296
• SMILES: N1(CC(COc2c(cc(cc2)CNCCCc2ccccc2)OC)O)CCCC1
• Canonical SMILES: COc1cc(CNCCCc2ccccc2)ccc1OCC(CN1CCCC1)O
• InChI: InChI=1S/C24H34N2O3/c1-28-24-16-21(17-25-13-7-10-20-8-3-2-4-9-20)11-12-23(24)29-19-22(27)18-26-14-5-6-15-26/h2-4,8-9,11-12,16,22,25,27H,5-7,10,13-15,17-19H2,1H3
• InChIKey: SNKYRGTXBKWPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-4-{[(3-phenylpropyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(2-methoxy-4-{[(3-phenylpropyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-(2-methoxy-4-{[(3-phenylpropyl)amino]methyl}phenoxy)-3-(1-pyrrolidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078968
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8439207
• LogD (pH = 7.4): -0.2519882
• Log P: 3.4680622
• Molar Refractivity: 117.7236 cm^3
• Polarizability: 46.252438 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.56
• LOG S: -3.4
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 11