4-methyl-2-[1-(pyridin-4-yl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 654191
• Molecular Formular: C18H20N4
• Molecular Mass: 292.3782
• Monoisotopic Mass: 292.16879666
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(c2ccncc2)CCC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN(C1)c1ccncc1
• InChI: InChI=1S/C18H20N4/c1-13-4-2-6-16-17(13)21-18(20-16)14-5-3-11-22(12-14)15-7-9-19-10-8-15/h2,4,6-10,14H,3,5,11-12H2,1H3,(H,20,21)
• InChIKey: JLUHSTOHZCRICI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.756686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.519605
• LogD (pH = 7.4): 2.3468273
• Log P: 3.2119713
• Molar Refractivity: 88.3643 cm^3
• Polarizability: 34.679348 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.07
• LOG S: -3.95
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2