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

• ChemBase ID: 573615
• Molecular Formular: C25H37N3O4
• Molecular Mass: 443.57898
• Monoisotopic Mass: 443.27840668
• SMILES: N1(Cc2cc(OCC(CN(Cc3ccccc3)C)O)c(cc2)OC)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc(c(c1)OCC(CN(Cc1ccccc1)C)O)OC
• InChI: InChI=1S/C25H37N3O4/c1-26(17-21-6-4-3-5-7-21)19-23(30)20-32-25-16-22(8-9-24(25)31-2)18-28-12-10-27(11-13-28)14-15-29/h3-9,16,23,29-30H,10-15,17-20H2,1-2H3
• InChIKey: BTIYKQINZCWURQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.06576
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.512591
• LogD (pH = 7.4): -0.007728024
• Log P: 1.8691003
• Molar Refractivity: 128.4637 cm^3
• Polarizability: 50.302635 Å^3
• Polar Surface Area: 68.64 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.58
• LOG S: -0.61
• Polar Surface Area: 68.64 Å^2
• Rotatable Bonds: 11