1-(morpholin-4-yl)-2-[4-({[1-(pyridin-4-yl)propan-2-yl]amino}methyl)phenoxy]ethan-1-one

• ChemBase ID: 574598
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(C(=O)COc2ccc(CNC(Cc3ccncc3)C)cc2)CCOCC1
• Canonical SMILES: CC(Cc1ccncc1)NCc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C21H27N3O3/c1-17(14-18-6-8-22-9-7-18)23-15-19-2-4-20(5-3-19)27-16-21(25)24-10-12-26-13-11-24/h2-9,17,23H,10-16H2,1H3
• InChIKey: ZDDYYIHYNVNLBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)-2-[4-({[1-(pyridin-4-yl)propan-2-yl]amino}methyl)phenoxy]ethan-1-one
• IUPAC Traditional name: 1-(morpholin-4-yl)-2-[4-({[1-(pyridin-4-yl)propan-2-yl]amino}methyl)phenoxy]ethanone
• Synonyms: (1-methyl-2-pyridin-4-ylethyl)[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.544203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9210044
• LogD (pH = 7.4): -0.8035748
• Log P: 1.4858527
• Molar Refractivity: 104.1734 cm^3
• Polarizability: 40.73064 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -2.0
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8