N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase ID: 561197
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: n1c([nH]c2c1c(ccc2)C)CCNC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)CCNC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H27N5/c1-16-5-4-7-19-21(16)25-20(24-19)8-12-23-17-9-13-26(14-10-17)15-18-6-2-3-11-22-18/h2-7,11,17,23H,8-10,12-15H2,1H3,(H,24,25)
• InChIKey: ZFIVAXWYVWMYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• Synonyms: N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.920993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.114837
• LogD (pH = 7.4): -0.32869136
• Log P: 2.2565322
• Molar Refractivity: 104.6687 cm^3
• Polarizability: 42.14275 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -0.82
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 6