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

• ChemBase ID: 349180
• Molecular Formular: C20H35N3O2S
• Molecular Mass: 381.5758
• Monoisotopic Mass: 381.24499838
• SMILES: N1(CC(COc2cc(CNCCCSC)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CSCCCNCc1cccc(c1)OCC(CN1CCN(CC1)CC)O
• InChI: InChI=1S/C20H35N3O2S/c1-3-22-9-11-23(12-10-22)16-19(24)17-25-20-7-4-6-18(14-20)15-21-8-5-13-26-2/h4,6-7,14,19,21,24H,3,5,8-13,15-17H2,1-2H3
• InChIKey: LIVPQHZUAMFFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylpiperazin-1-yl)-3-[3-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(4-ethylpiperazin-1-yl)-3-[3-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(4-ethyl-1-piperazinyl)-3-[3-({[3-(methylthio)propyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078938
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9532373
• LogD (pH = 7.4): -1.1314615
• Log P: 1.9743968
• Molar Refractivity: 112.3868 cm^3
• Polarizability: 44.32303 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.5
• LOG S: -1.64
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 10