2-methyl-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 328982
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C18H24N4O/c1-12-5-3-4-8-22(12)15-10-21(11-15)18(23)14-6-7-16-17(9-14)20-13(2)19-16/h6-7,9,12,15H,3-5,8,10-11H2,1-2H3,(H,19,20)
• InChIKey: FCIIYTBAYRBVDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-1,3-benzodiazole
• Synonyms: 2-methyl-5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.202629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.65721947
• LogD (pH = 7.4): 1.3108257
• Log P: 1.854389
• Molar Refractivity: 90.5621 cm^3
• Polarizability: 35.891113 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.13
• LOG S: -2.44
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2