1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[3-(pyrrolidin-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 561842
• Molecular Formular: C26H39N3O3
• Molecular Mass: 441.60616
• Monoisotopic Mass: 441.29914212
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCCCN1CCCC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCCCN1CCCC1
• InChI: InChI=1S/C26H39N3O3/c1-28(19-22-9-4-3-5-10-22)20-24(30)21-32-26-17-23(11-12-25(26)31-2)18-27-13-8-16-29-14-6-7-15-29/h3-5,9-12,17,24,27,30H,6-8,13-16,18-21H2,1-2H3
• InChIKey: NSBBUMHSJFXOQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[3-(pyrrolidin-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[3-(pyrrolidin-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[3-(1-pyrrolidinyl)propyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078908
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.8572617
• LogD (pH = 7.4): -1.6886034
• Log P: 2.8134365
• Molar Refractivity: 131.2521 cm^3
• Polarizability: 51.540802 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.54
• LOG S: -2.15
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 13