1-[4-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase ID: 377897
• Molecular Formular: C24H44N4O3
• Molecular Mass: 436.63116
• Monoisotopic Mass: 436.34134129
• SMILES: N1(CC(COc2c(cc(cc2)CNCC(CN(C)C)(C)C)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CNCC(CN(C)C)(C)C)O
• InChI: InChI=1S/C24H44N4O3/c1-7-27-10-12-28(13-11-27)16-21(29)17-31-22-9-8-20(14-23(22)30-6)15-25-18-24(2,3)19-26(4)5/h8-9,14,21,25,29H,7,10-13,15-19H2,1-6H3
• InChIKey: SYEAIZDORIKCRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078779
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -6.244435
• LogD (pH = 7.4): -2.0283484
• Log P: 1.8587686
• Molar Refractivity: 128.6565 cm^3
• Polarizability: 50.830917 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.53
• LOG S: -0.17
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 10