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

• ChemBase ID: 500389
• Molecular Formular: C22H39N3O3
• Molecular Mass: 393.56336
• Monoisotopic Mass: 393.29914212
• SMILES: N1(CC(COc2c(cc(CN(CCCC)C)cc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCCCN(Cc1ccc(c(c1)OC)OCC(CN1CCN(CC1)CC)O)C
• InChI: InChI=1S/C22H39N3O3/c1-5-7-10-23(3)16-19-8-9-21(22(15-19)27-4)28-18-20(26)17-25-13-11-24(6-2)12-14-25/h8-9,15,20,26H,5-7,10-14,16-18H2,1-4H3
• InChIKey: QHATXYQHAGMWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078747
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4752698
• LogD (pH = 7.4): -0.17973326
• Log P: 2.5154362
• Molar Refractivity: 116.181 cm^3
• Polarizability: 45.6182 Å^3
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.08
• LOG S: -0.86
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 8