(5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 788139
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: n1c([nH]c2c1cc(C(=O)N1CC(CSC)CCC1)cc2)CO
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C16H21N3O2S/c1-22-10-11-3-2-6-19(8-11)16(21)12-4-5-13-14(7-12)18-15(9-20)17-13/h4-5,7,11,20H,2-3,6,8-10H2,1H3,(H,17,18)
• InChIKey: VCSTVPNGNVLKHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1H-1,3-benzodiazol-2-yl)methanol
• Synonyms: [5-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)-1H-benzimidazol-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.693651
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3103911
• LogD (pH = 7.4): 1.321568
• Log P: 1.3219088
• Molar Refractivity: 89.1063 cm^3
• Polarizability: 35.15689 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.24
• LOG S: -3.04
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4