1-[benzyl(methyl)amino]-3-{5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol

• ChemBase ID: 701947
• Molecular Formular: C25H37N3O3
• Molecular Mass: 427.57958
• Monoisotopic Mass: 427.28349206
• SMILES: N1(Cc2cc(OCC(CN(Cc3ccccc3)C)O)c(cc2)OC)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1ccc(c(c1)OCC(CN(Cc1ccccc1)C)O)OC
• InChI: InChI=1S/C25H37N3O3/c1-4-27-12-14-28(15-13-27)18-22-10-11-24(30-3)25(16-22)31-20-23(29)19-26(2)17-21-8-6-5-7-9-21/h5-11,16,23,29H,4,12-15,17-20H2,1-3H3
• InChIKey: DSODQMIMHXMCIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-{5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-{5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-{5-[(4-ethyl-1-piperazinyl)methyl]-2-methoxyphenoxy}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078852
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8244386
• LogD (pH = 7.4): 0.6778323
• Log P: 2.9160104
• Molar Refractivity: 126.92 cm^3
• Polarizability: 49.696144 Å^3
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.77
• LOG S: -1.24
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 9