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

• ChemBase ID: 740131
• Molecular Formular: C24H43N3O3
• Molecular Mass: 421.61652
• Monoisotopic Mass: 421.33044225
• SMILES: N1(CC(COc2c(cc(CN(CCCN(C)C)C)cc2)OC)O)CCCCCCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCCC1)O)CN(CCCN(C)C)C
• InChI: InChI=1S/C24H43N3O3/c1-25(2)13-10-14-26(3)18-21-11-12-23(24(17-21)29-4)30-20-22(28)19-27-15-8-6-5-7-9-16-27/h11-12,17,22,28H,5-10,13-16,18-20H2,1-4H3
• InChIKey: NXTOGLBAFLNKLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -5.573531
• LogD (pH = 7.4): -1.7131153
• Log P: 2.8057175
• Molar Refractivity: 125.7372 cm^3
• Polarizability: 49.30575 Å^3
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true
• Acid pKa: 14.079134

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.95
• LOG S: -1.25
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 10