2-(5-acetylthiophen-3-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 629305
• Molecular Formular: C21H23N3O2S
• Molecular Mass: 381.49122
• Monoisotopic Mass: 381.15109799
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)Cc2cc(sc2)C(=O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H23N3O2S/c1-13-5-3-7-17-20(13)23-21(22-17)16-6-4-8-24(11-16)19(26)10-15-9-18(14(2)25)27-12-15/h3,5,7,9,12,16H,4,6,8,10-11H2,1-2H3,(H,22,23)
• InChIKey: UPKLEHJWIZTKIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-acetylthiophen-3-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-(4-{2-[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.23673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7285547
• LogD (pH = 7.4): 3.0634806
• Log P: 3.0702865
• Molar Refractivity: 106.3085 cm^3
• Polarizability: 41.768623 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -4.35
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4