1-[cyclohexyl(methyl)amino]-3-[3-({[(2-methoxyphenyl)methyl](methyl)amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 459886
• Molecular Formular: C26H38N2O3
• Molecular Mass: 426.59152
• Monoisotopic Mass: 426.28824309
• SMILES: c1(CN(Cc2cc(OCC(CN(C3CCCCC3)C)O)ccc2)C)c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN(Cc1cccc(c1)OCC(CN(C1CCCCC1)C)O)C
• InChI: InChI=1S/C26H38N2O3/c1-27(18-22-11-7-8-15-26(22)30-3)17-21-10-9-14-25(16-21)31-20-24(29)19-28(2)23-12-5-4-6-13-23/h7-11,14-16,23-24,29H,4-6,12-13,17-20H2,1-3H3
• InChIKey: RZTMKHGHLVSSQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-[3-({[(2-methoxyphenyl)methyl](methyl)amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-[3-({[(2-methoxyphenyl)methyl](methyl)amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[cyclohexyl(methyl)amino]-3-(3-{[(2-methoxybenzyl)(methyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1755637
• LogD (pH = 7.4): 1.6473523
• Log P: 4.5113535
• Molar Refractivity: 127.1355 cm^3
• Polarizability: 50.015186 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.89
• LOG S: -3.21
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 10