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

• ChemBase ID: 758081
• Molecular Formular: C23H25N3O3S
• Molecular Mass: 423.5279
• Monoisotopic Mass: 423.16166268
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)N1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)CSc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C23H25N3O3S/c1-15-9-10-18-19(12-15)25-23(24-18)30-14-21(27)26-11-5-6-16(13-26)22(28)17-7-3-4-8-20(17)29-2/h3-4,7-10,12,16H,5-6,11,13-14H2,1-2H3,(H,24,25)
• InChIKey: HOCAMNSKRSMNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethanone
• Synonyms: (2-methoxyphenyl)(1-{[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.663233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6666768
• LogD (pH = 7.4): 3.7171404
• Log P: 3.7180374
• Molar Refractivity: 118.5979 cm^3
• Polarizability: 46.851814 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.66
• LOG S: -5.45
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5