1-[4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 784276
• Molecular Formular: C16H21N3OS2
• Molecular Mass: 335.48744
• Monoisotopic Mass: 335.11260431
• SMILES: n1c(csc1C)CN1CCN(Cc2cc(sc2)C(=O)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H21N3OS2/c1-12(20)16-7-14(10-22-16)8-18-3-5-19(6-4-18)9-15-11-21-13(2)17-15/h7,10-11H,3-6,8-9H2,1-2H3
• InChIKey: LNMBAZFSRIJARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)thiophen-2-yl]ethanone
• Synonyms: 1-[4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-2-thienyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913759
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0004883
• LogD (pH = 7.4): 1.790484
• Log P: 1.8200936
• Molar Refractivity: 91.683 cm^3
• Polarizability: 35.2406 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.37
• LOG S: -0.95
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5