1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-(1,2-oxazinan-2-ylmethyl)phenoxy]propan-2-ol

• ChemBase ID: 314203
• Molecular Formular: C21H35N3O4
• Molecular Mass: 393.5203
• Monoisotopic Mass: 393.26275662
• SMILES: N1(OCCCC1)Cc1cc(c(OCC(CN2CCN(CC2)CC)O)cc1)OC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN1CCCCO1)O
• InChI: InChI=1S/C21H35N3O4/c1-3-22-9-11-23(12-10-22)16-19(25)17-27-20-7-6-18(14-21(20)26-2)15-24-8-4-5-13-28-24/h6-7,14,19,25H,3-5,8-13,15-17H2,1-2H3
• InChIKey: KMPANFWZJXULBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-(1,2-oxazinan-2-ylmethyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-(1,2-oxazinan-2-ylmethyl)phenoxy]propan-2-ol
• Synonyms: 1-(4-ethyl-1-piperazinyl)-3-[2-methoxy-4-(1,2-oxazinan-2-ylmethyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078742
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5159779
• LogD (pH = 7.4): 0.2557978
• Log P: 1.2103996
• Molar Refractivity: 110.8006 cm^3
• Polarizability: 43.73605 Å^3
• Polar Surface Area: 57.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.6
• LOG S: -0.42
• Polar Surface Area: 57.64 Å^2
• Rotatable Bonds: 7