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

• ChemBase ID: 333854
• Molecular Formular: C21H36N2O4
• Molecular Mass: 380.52154
• Monoisotopic Mass: 380.26750764
• SMILES: N1(CC(COc2c(cc(cc2)CNCCCO)OC)O)CCCCCCC1
• Canonical SMILES: OCCCNCc1ccc(c(c1)OC)OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C21H36N2O4/c1-26-21-14-18(15-22-10-7-13-24)8-9-20(21)27-17-19(25)16-23-11-5-3-2-4-6-12-23/h8-9,14,19,22,24-25H,2-7,10-13,15-17H2,1H3
• InChIKey: OORSAYLMAWZKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-(4-{[(3-hydroxypropyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-(4-{[(3-hydroxypropyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• Synonyms: 3-({4-[3-(1-azocanyl)-2-hydroxypropoxy]-3-methoxybenzyl}amino)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.073091
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.7502656
• LogD (pH = 7.4): -2.055285
• Log P: 1.7139229
• Molar Refractivity: 108.7157 cm^3
• Polarizability: 42.863945 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.5
• LOG S: -1.74
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 10