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

• ChemBase ID: 460843
• Molecular Formular: C23H31ClN2O2
• Molecular Mass: 402.95744
• Monoisotopic Mass: 402.20740592
• SMILES: N1(CC(COc2cc(CNCc3cc(Cl)ccc3)ccc2)O)CCCCCC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCc1cccc(c1)Cl
• InChI: InChI=1S/C23H31ClN2O2/c24-21-9-5-7-19(13-21)15-25-16-20-8-6-10-23(14-20)28-18-22(27)17-26-11-3-1-2-4-12-26/h5-10,13-14,22,25,27H,1-4,11-12,15-18H2
• InChIKey: GPUSANHPLAYCOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079242
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8826264
• LogD (pH = 7.4): 1.1295818
• Log P: 4.3856854
• Molar Refractivity: 115.9112 cm^3
• Polarizability: 45.659565 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.34
• LOG S: -4.07
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 9