1-{2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase ID: 564390
• Molecular Formular: C22H39N3O3
• Molecular Mass: 393.56336
• Monoisotopic Mass: 393.29914212
• SMILES: N1(C(CN(Cc2cc(c(OCC(CN(C(C)C)C)O)cc2)OC)CC1)(C)C)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN1CCN(C(C1)(C)C)C
• InChI: InChI=1S/C22H39N3O3/c1-17(2)23(5)14-19(26)15-28-20-9-8-18(12-21(20)27-7)13-25-11-10-24(6)22(3,4)16-25/h8-9,12,17,19,26H,10-11,13-16H2,1-7H3
• InChIKey: UDZGYIMDTVWWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC Traditional name: 1-[isopropyl(methyl)amino]-3-{2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol
• Synonyms: 1-[isopropyl(methyl)amino]-3-{2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079108
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.0770087
• LogD (pH = 7.4): -0.93894744
• Log P: 2.305264
• Molar Refractivity: 115.7832 cm^3
• Polarizability: 45.6182 Å^3
• Polar Surface Area: 48.41 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: 1.89
• LOG S: -2.67
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 9