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

• ChemBase ID: 675817
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2nc(oc2)C)CCC1
• Canonical SMILES: Cc1occ(n1)CN1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H22N4O/c1-12-5-3-7-16-17(12)21-18(20-16)14-6-4-8-22(9-14)10-15-11-23-13(2)19-15/h3,5,7,11,14H,4,6,8-10H2,1-2H3,(H,20,21)
• InChIKey: DICNUVXHLJEBNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.759946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11668967
• LogD (pH = 7.4): 1.9141264
• Log P: 2.4094245
• Molar Refractivity: 89.2632 cm^3
• Polarizability: 35.51692 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -2.21
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3