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

• ChemBase ID: 650255
• Molecular Formular: C18H20N4
• Molecular Mass: 292.3782
• Monoisotopic Mass: 292.16879666
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cn1)CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H20N4/c1-2-8-17-16(7-1)20-18(21-17)15-6-4-10-22(13-15)12-14-5-3-9-19-11-14/h1-3,5,7-9,11,15H,4,6,10,12-13H2,(H,20,21)
• InChIKey: ZPVROJANKKNYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.282019
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.763951
• LogD (pH = 7.4): 1.1139897
• Log P: 2.5319028
• Molar Refractivity: 87.4372 cm^3
• Polarizability: 35.1638 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -0.86
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3