1-(azocan-1-yl)-3-[2-methoxy-4-({methyl[3-(pyrrolidin-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 510224
• Molecular Formular: C26H45N3O3
• Molecular Mass: 447.6538
• Monoisotopic Mass: 447.34609232
• SMILES: N1(CC(COc2c(cc(CN(CCCN3CCCC3)C)cc2)OC)O)CCCCCCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCCC1)O)CN(CCCN1CCCC1)C
• InChI: InChI=1S/C26H45N3O3/c1-27(13-10-18-28-14-8-9-15-28)20-23-11-12-25(26(19-23)31-2)32-22-24(30)21-29-16-6-4-3-5-7-17-29/h11-12,19,24,30H,3-10,13-18,20-22H2,1-2H3
• InChIKey: SQDDPUCUWGHDOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079151
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -5.3690414
• LogD (pH = 7.4): -1.6013093
• Log P: 3.2115147
• Molar Refractivity: 133.2782 cm^3
• Polarizability: 52.260765 Å^3
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.51
• LOG S: -1.88
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 11