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

• ChemBase ID: 673925
• Molecular Formular: C23H32ClN3O2
• Molecular Mass: 417.97208
• Monoisotopic Mass: 417.21830496
• SMILES: c1(c(OCC(CN2CCCCCC2)O)ccc(c1)Cl)CN(Cc1ncccc1)C
• Canonical SMILES: CN(Cc1cc(Cl)ccc1OCC(CN1CCCCCC1)O)Cc1ccccn1
• InChI: InChI=1S/C23H32ClN3O2/c1-26(16-21-8-4-5-11-25-21)15-19-14-20(24)9-10-23(19)29-18-22(28)17-27-12-6-2-3-7-13-27/h4-5,8-11,14,22,28H,2-3,6-7,12-13,15-18H2,1H3
• InChIKey: JBJPDQZTJPZHJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.51512825
• LogD (pH = 7.4): 1.7674578
• Log P: 3.6325328
• Molar Refractivity: 118.5268 cm^3
• Polarizability: 46.592598 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: 4.05
• LOG S: -3.21
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 9