2-[1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 519070
• Molecular Formular: C17H30N2OS
• Molecular Mass: 310.4979
• Monoisotopic Mass: 310.20788459
• SMILES: N1(C(CN(Cc2sc(cc2)C)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccc(s1)C
• InChI: InChI=1S/C17H30N2OS/c1-14(2)6-8-19-10-9-18(12-16(19)7-11-20)13-17-5-4-15(3)21-17/h4-5,14,16,20H,6-13H2,1-3H3
• InChIKey: SZAUZQGITWSIEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-{1-(3-methylbutyl)-4-[(5-methyl-2-thienyl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 4.22
• LOG S: -1.53

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.921761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19527075
• LogD (pH = 7.4): 1.8226838
• Log P: 3.3610473
• Molar Refractivity: 91.8471 cm^3
• Polarizability: 35.781906 Å^3
• Polar Surface Area: 26.71 Å^2