1-(azocan-1-yl)-3-[2-methoxy-5-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 554313
• Molecular Formular: C26H39N3O3
• Molecular Mass: 441.60616
• Monoisotopic Mass: 441.29914212
• SMILES: c1(ncccc1C)CN(Cc1cc(OCC(CN2CCCCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CN(Cc1ncccc1C)C
• InChI: InChI=1S/C26H39N3O3/c1-21-10-9-13-27-24(21)19-28(2)17-22-11-12-25(31-3)26(16-22)32-20-23(30)18-29-14-7-5-4-6-8-15-29/h9-13,16,23,30H,4-8,14-15,17-20H2,1-3H3
• InChIKey: XUXZGMLOBODKDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-[2-methoxy-5-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-[2-methoxy-5-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-[2-methoxy-5-({methyl[(3-methyl-2-pyridinyl)methyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079108
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0716319
• LogD (pH = 7.4): 1.6874596
• Log P: 3.828807
• Molar Refractivity: 129.8274 cm^3
• Polarizability: 50.869553 Å^3
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.95
• LOG S: -3.07
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 9