1-(azepan-1-yl)-3-[3-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 787283
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: N1(CC(COc2cc(CN(Cc3c(cncc3)C)C)ccc2)O)CCCCCC1
• Canonical SMILES: CN(Cc1ccncc1C)Cc1cccc(c1)OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C24H35N3O2/c1-20-15-25-11-10-22(20)17-26(2)16-21-8-7-9-24(14-21)29-19-23(28)18-27-12-5-3-4-6-13-27/h7-11,14-15,23,28H,3-6,12-13,16-19H2,1-2H3
• InChIKey: YWMHGNGXHJPWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[3-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[3-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-[3-({methyl[(3-methyl-4-pyridinyl)methyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07924
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4218185
• LogD (pH = 7.4): 0.79386073
• Log P: 3.4604378
• Molar Refractivity: 119.2854 cm^3
• Polarizability: 46.519108 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.65
• LOG S: -2.49
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 9