2-(1H-1,3-benzodiazol-1-yl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 604830
• Molecular Formular: C22H23N3O2S
• Molecular Mass: 393.50192
• Monoisotopic Mass: 393.15109799
• SMILES: n1(cnc2c1cccc2)CC(=O)N1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C22H23N3O2S/c1-28-20-11-5-2-8-17(20)22(27)16-7-6-12-24(13-16)21(26)14-25-15-23-18-9-3-4-10-19(18)25/h2-5,8-11,15-16H,6-7,12-14H2,1H3
• InChIKey: NOHVQQMRDYCTQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}ethanone
• Synonyms: [1-(1H-benzimidazol-1-ylacetyl)-3-piperidinyl][2-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.089273
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9376628
• LogD (pH = 7.4): 3.2076337
• Log P: 3.2130473
• Molar Refractivity: 112.3693 cm^3
• Polarizability: 44.399197 Å^3
• Polar Surface Area: 55.2 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: 3.84
• LOG S: -4.4
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4