2-(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole

• ChemBase ID: 592704
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2c3c(onc3C)nc(c2)C)CCC1
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C22H23N5O2/c1-12-6-4-8-17-19(12)25-20(24-17)15-7-5-9-27(11-15)22(28)16-10-13(2)23-21-18(16)14(3)26-29-21/h4,6,8,10,15H,5,7,9,11H2,1-3H3,(H,24,25)
• InChIKey: RLHPHXAYYRBUFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• Synonyms: 3,6-dimethyl-4-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}isoxazolo[5,4-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0738142
• LogD (pH = 7.4): 2.4087396
• Log P: 2.4155455
• Molar Refractivity: 109.7128 cm^3
• Polarizability: 42.78925 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -4.8
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 2