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

• ChemBase ID: 420464
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1c([nH]c2c1cccc2)CCNC1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O/c26-21(16-6-2-1-3-7-16)25-14-11-17(12-15-25)22-13-10-20-23-18-8-4-5-9-19(18)24-20/h1-9,17,22H,10-15H2,(H,23,24)
• InChIKey: MVJWSVYNCWDCIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.439574
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3114622
• LogD (pH = 7.4): -0.14301145
• Log P: 2.2359068
• Molar Refractivity: 102.6357 cm^3
• Polarizability: 40.709187 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.25
• LOG S: -2.81
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5