1-{2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 394127
• Molecular Formular: C25H35N3O4
• Molecular Mass: 441.5631
• Monoisotopic Mass: 441.26275662
• SMILES: N1(CCN(Cc2cc(c(OCC(CN3CCOCC3)O)cc2)OC)CC1)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCOCC1)O)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H35N3O4/c1-30-25-17-21(18-26-9-11-28(12-10-26)22-5-3-2-4-6-22)7-8-24(25)32-20-23(29)19-27-13-15-31-16-14-27/h2-8,17,23,29H,9-16,18-20H2,1H3
• InChIKey: IROJFWWZNUXYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-{2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-{2-methoxy-4-[(4-phenyl-1-piperazinyl)methyl]phenoxy}-3-(4-morpholinyl)-2-propanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.24
• LOG S: -2.14
• Polar Surface Area: 57.64 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6

JChem

• LogD (pH = 5.5): -0.46941495
• LogD (pH = 7.4): 2.1408749
• Log P: 2.507349
• Molar Refractivity: 127.1318 cm^3
• Polarizability: 49.260757 Å^3
• Polar Surface Area: 57.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.07862
• H Acceptors: 7
• H Donor: 1