2-[4-(1,4-dithiepan-6-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 639234
• Molecular Formular: C20H32N2O2S2
• Molecular Mass: 396.61028
• Monoisotopic Mass: 396.19052027
• SMILES: N1(CC(N(Cc2ccc(cc2)OCC)CC1)CCO)C1CSCCSC1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)C1CSCCSC1
• InChI: InChI=1S/C20H32N2O2S2/c1-2-24-20-5-3-17(4-6-20)13-21-8-9-22(14-18(21)7-10-23)19-15-25-11-12-26-16-19/h3-6,18-19,23H,2,7-16H2,1H3
• InChIKey: LSMUWNANQPBERN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,4-dithiepan-6-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(1,4-dithiepan-6-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(1,4-dithiepan-6-yl)-1-(4-ethoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54033065
• LogD (pH = 7.4): 1.2093534
• Log P: 2.3441331
• Molar Refractivity: 115.0499 cm^3
• Polarizability: 45.125988 Å^3
• Polar Surface Area: 35.94 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.51
• LOG S: -2.61
• Polar Surface Area: 35.94 Å^2