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

• ChemBase ID: 746817
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: N1(CC(COc2cc(CN(CCc3ncccc3)C)ccc2)O)CCCCCC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CN(CCc1ccccn1)C
• InChI: InChI=1S/C24H35N3O2/c1-26(16-12-22-10-4-5-13-25-22)18-21-9-8-11-24(17-21)29-20-23(28)19-27-14-6-2-3-7-15-27/h4-5,8-11,13,17,23,28H,2-3,6-7,12,14-16,18-20H2,1H3
• InChIKey: NZTSMHLXVGISIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-azepan-1-yl-3-(3-{[methyl(2-pyridin-2-ylethyl)amino]methyl}phenoxy)propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1376245
• LogD (pH = 7.4): -0.012698888
• Log P: 3.265501
• Molar Refractivity: 118.4214 cm^3
• Polarizability: 46.5226 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.03
• LOG S: -3.23
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 10