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

• ChemBase ID: 444809
• Molecular Formular: C25H45N3O3
• Molecular Mass: 435.6431
• Monoisotopic Mass: 435.34609232
• SMILES: N1(CC(COc2c(cc(cc2)CNCC(CN(C)C)(C)C)OC)O)CCCCCCC1
• Canonical SMILES: COc1cc(CNCC(CN(C)C)(C)C)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C25H45N3O3/c1-25(2,20-27(3)4)19-26-16-21-11-12-23(24(15-21)30-5)31-18-22(29)17-28-13-9-7-6-8-10-14-28/h11-12,15,22,26,29H,6-10,13-14,16-20H2,1-5H3
• InChIKey: HARNPZNMGABZOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079149
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.3376803
• LogD (pH = 7.4): -1.52811
• Log P: 3.3943446
• Molar Refractivity: 129.2018 cm^3
• Polarizability: 51.149883 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.23
• LOG S: -1.87
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 10