1-(3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 334299
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: N1(CC(COc2cc(CN(Cc3ccncc3)CC)ccc2)O)CCOCC1
• Canonical SMILES: CCN(Cc1ccncc1)Cc1cccc(c1)OCC(CN1CCOCC1)O
• InChI: InChI=1S/C22H31N3O3/c1-2-24(15-19-6-8-23-9-7-19)16-20-4-3-5-22(14-20)28-18-21(26)17-25-10-12-27-13-11-25/h3-9,14,21,26H,2,10-13,15-18H2,1H3
• InChIKey: WOTUONDGMZBBAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-(3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-(3-{[ethyl(4-pyridinylmethyl)amino]methyl}phenoxy)-3-(4-morpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078802
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0762107
• LogD (pH = 7.4): 0.7779945
• Log P: 1.7903891
• Molar Refractivity: 111.3243 cm^3
• Polarizability: 43.587456 Å^3
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.96
• LOG S: -1.17
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 9