3-[5-(ethanesulfonyl)thiophen-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase ID: 508506
• Molecular Formular: C19H25NO3S2
• Molecular Mass: 379.5367
• Monoisotopic Mass: 379.12758567
• SMILES: c1(S(=O)(=O)CC)sc(c2cc(cc(c2)CCC2NCCCC2)O)cc1
• Canonical SMILES: CCS(=O)(=O)c1ccc(s1)c1cc(CCC2CCCCN2)cc(c1)O
• InChI: InChI=1S/C19H25NO3S2/c1-2-25(22,23)19-9-8-18(24-19)15-11-14(12-17(21)13-15)6-7-16-5-3-4-10-20-16/h8-9,11-13,16,20-21H,2-7,10H2,1H3
• InChIKey: RVYQGFOFTYFGNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(ethanesulfonyl)thiophen-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC Traditional name: 3-[5-(ethanesulfonyl)thiophen-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• Synonyms: 3-[5-(ethylsulfonyl)-2-thienyl]-5-(2-piperidin-2-ylethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.623022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.58431184
• LogD (pH = 7.4): 1.1516938
• Log P: 2.9952788
• Molar Refractivity: 102.3103 cm^3
• Polarizability: 41.996696 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.29
• LOG S: -3.19
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6