1-[cyclohexyl(methyl)amino]-3-[3-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 377951
• Molecular Formular: C24H43N3O2
• Molecular Mass: 405.61712
• Monoisotopic Mass: 405.33552763
• SMILES: N(CC(COc1cc(CNCC(CN(C)C)(C)C)ccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CNCC(CN(C)C)(C)C
• InChI: InChI=1S/C24H43N3O2/c1-24(2,19-26(3)4)18-25-15-20-10-9-13-23(14-20)29-17-22(28)16-27(5)21-11-7-6-8-12-21/h9-10,13-14,21-22,25,28H,6-8,11-12,15-19H2,1-5H3
• InChIKey: NOLDILNYFWVNGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-[3-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-[3-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[cyclohexyl(methyl)amino]-3-[3-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.224275
• LogD (pH = 7.4): -1.7074841
• Log P: 3.6117828
• Molar Refractivity: 122.4088 cm^3
• Polarizability: 48.648148 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.2
• LOG S: -2.07
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 11