N-(1-methyl-1H-1,3-benzodiazol-6-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase ID: 401600
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: N1(C(=O)Nc2cc3n(cnc3cc2)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Nc1ccc2c(c1)n(C)cn2
• InChI: InChI=1S/C18H25N5O/c1-13-5-3-4-8-23(13)15-10-22(11-15)18(24)20-14-6-7-16-17(9-14)21(2)12-19-16/h6-7,9,12-13,15H,3-5,8,10-11H2,1-2H3,(H,20,24)
• InChIKey: REWXVQDWBLSDBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-1,3-benzodiazol-6-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC Traditional name: N-(3-methyl-1,3-benzodiazol-5-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• Synonyms: N-(1-methyl-1H-benzimidazol-6-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.93981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.78136164
• LogD (pH = 7.4): 1.2978158
• Log P: 2.008525
• Molar Refractivity: 95.4794 cm^3
• Polarizability: 37.22351 Å^3
• Polar Surface Area: 53.4 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: 1.44
• LOG S: -2.82
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 2