2-{1-[(4-methanesulfonylphenyl)methyl]piperidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 396967
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2ccc(S(=O)(=O)C)cc2)CCCC1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1CCCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N3O2S/c1-26(24,25)16-11-9-15(10-12-16)14-23-13-5-4-8-19(23)20-21-17-6-2-3-7-18(17)22-20/h2-3,6-7,9-12,19H,4-5,8,13-14H2,1H3,(H,21,22)
• InChIKey: VZISILUNTXTGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methanesulfonylphenyl)methyl]piperidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[(4-methanesulfonylphenyl)methyl]piperidin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{1-[4-(methylsulfonyl)benzyl]piperidin-2-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.400665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6703286
• LogD (pH = 7.4): 2.8972797
• Log P: 2.9011712
• Molar Refractivity: 103.3417 cm^3
• Polarizability: 42.068424 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: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -2.58
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4