1-(2-methoxy-5-{[(2-phenoxyethyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 538312
• Molecular Formular: C24H34N2O4
• Molecular Mass: 414.53776
• Monoisotopic Mass: 414.25185758
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCCOc1ccccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCCOc1ccccc1
• InChI: InChI=1S/C24H34N2O4/c1-28-23-11-10-20(17-25-12-15-29-22-8-4-2-5-9-22)16-24(23)30-19-21(27)18-26-13-6-3-7-14-26/h2,4-5,8-11,16,21,25,27H,3,6-7,12-15,17-19H2,1H3
• InChIKey: XDKMJGNAKQAKOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-5-{[(2-phenoxyethyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(2-methoxy-5-{[(2-phenoxyethyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-(2-methoxy-5-{[(2-phenoxyethyl)amino]methyl}phenoxy)-3-(1-piperidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078937
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9821794
• LogD (pH = 7.4): 0.17119241
• Log P: 3.0989773
• Molar Refractivity: 118.9082 cm^3
• Polarizability: 46.994457 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.61
• LOG S: -3.02
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 11