1-[4-({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 330416
• Molecular Formular: C23H37N3O3
• Molecular Mass: 403.55818
• Monoisotopic Mass: 403.28349206
• SMILES: N1(C(=O)C)CCN(Cc2cc(OCC(CN3CCCCCC3)O)ccc2)CCC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CN1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C23H37N3O3/c1-20(27)26-13-7-12-25(14-15-26)17-21-8-6-9-23(16-21)29-19-22(28)18-24-10-4-2-3-5-11-24/h6,8-9,16,22,28H,2-5,7,10-15,17-19H2,1H3
• InChIKey: NMWPNPDVSPNEFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-{3-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenoxy}-3-(1-azepanyl)-2-propanol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -3.9470592
• LogD (pH = 7.4): -0.7942842
• Log P: 1.5741893
• Molar Refractivity: 116.9752 cm^3
• Polarizability: 45.730915 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.07924
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.15
• LOG S: -1.35
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5