1-({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)-1,4-diazepan-5-one

• ChemBase ID: 607079
• Molecular Formular: C21H33N3O4
• Molecular Mass: 391.50442
• Monoisotopic Mass: 391.24710655
• SMILES: C1(=O)NCCN(Cc2cc(OCC(CN3CCCCC3)O)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN1CCNC(=O)CC1
• InChI: InChI=1S/C21H33N3O4/c1-27-19-6-5-17(14-24-11-7-21(26)22-8-12-24)13-20(19)28-16-18(25)15-23-9-3-2-4-10-23/h5-6,13,18,25H,2-4,7-12,14-16H2,1H3,(H,22,26)
• InChIKey: UJOJIAYOMKUKDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)-1,4-diazepan-5-one
• Synonyms: 1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)-4-methoxybenzyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712619
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.319594
• LogD (pH = 7.4): -0.942133
• Log P: 0.79818034
• Molar Refractivity: 109.1846 cm^3
• Polarizability: 42.73129 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.79
• LOG S: -2.73
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 8