1-(2-methoxy-5-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

• ChemBase ID: 319099
• Molecular Formular: C24H36N4O3
• Molecular Mass: 428.56764
• Monoisotopic Mass: 428.27874103
• SMILES: N1(CC(COc2c(ccc(c2)CN(Cc2cnccc2)C)OC)O)CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C24H36N4O3/c1-26-10-5-11-28(13-12-26)18-22(29)19-31-24-14-20(7-8-23(24)30-3)16-27(2)17-21-6-4-9-25-15-21/h4,6-9,14-15,22,29H,5,10-13,16-19H2,1-3H3
• InChIKey: QJSPGGPULOFHEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-5-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(2-methoxy-5-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• Synonyms: 1-(2-methoxy-5-{[methyl(3-pyridinylmethyl)amino]methyl}phenoxy)-3-(4-methyl-1,4-diazepan-1-yl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078856
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.2058015
• LogD (pH = 7.4): -0.8351141
• Log P: 1.4014896
• Molar Refractivity: 124.8799 cm^3
• Polarizability: 48.784615 Å^3
• Polar Surface Area: 61.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.8
• LOG S: -0.44
• Polar Surface Area: 61.3 Å^2
• Rotatable Bonds: 9