4-({2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl}methyl)piperazine-1-carbaldehyde

• ChemBase ID: 573970
• Molecular Formular: C21H32ClN3O3
• Molecular Mass: 409.95008
• Monoisotopic Mass: 409.21321958
• SMILES: c1(CN2CCN(C=O)CC2)c(OCC(CN2CCCCCC2)O)ccc(c1)Cl
• Canonical SMILES: O=CN1CCN(CC1)Cc1cc(Cl)ccc1OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C21H32ClN3O3/c22-19-5-6-21(18(13-19)14-24-9-11-25(17-26)12-10-24)28-16-20(27)15-23-7-3-1-2-4-8-23/h5-6,13,17,20,27H,1-4,7-12,14-16H2
• InChIKey: DAKSNWSDUIDTHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl}methyl)piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-({2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl}methyl)piperazine-1-carbaldehyde
• Synonyms: 4-{2-[3-(1-azepanyl)-2-hydroxypropoxy]-5-chlorobenzyl}-1-piperazinecarbaldehyde

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5778023
• LogD (pH = 7.4): 0.22969379
• Log P: 2.0695755
• Molar Refractivity: 112.4241 cm^3
• Polarizability: 43.917015 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.05
• LOG S: -1.24
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 7