1-[3-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase ID: 846262
• Molecular Formular: C21H30ClN3O2S
• Molecular Mass: 423.9998
• Monoisotopic Mass: 423.1747259
• SMILES: s1c(ccc1CNCc1cc(OCC(CN2CCN(CC2)CC)O)ccc1)Cl
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCc1ccc(s1)Cl)O
• InChI: InChI=1S/C21H30ClN3O2S/c1-2-24-8-10-25(11-9-24)15-18(26)16-27-19-5-3-4-17(12-19)13-23-14-20-6-7-21(22)28-20/h3-7,12,18,23,26H,2,8-11,13-16H2,1H3
• InChIKey: XXEDLGWZRXDRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[3-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
• Synonyms: 1-[3-({[(5-chloro-2-thienyl)methyl]amino}methyl)phenoxy]-3-(4-ethyl-1-piperazinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078925
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.995233
• LogD (pH = 7.4): 1.5000788
• Log P: 3.3735557
• Molar Refractivity: 116.0167 cm^3
• Polarizability: 45.894962 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.89
• LOG S: -2.55
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 9