4-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile

• ChemBase ID: 376793
• Molecular Formular: C21H20N4O
• Molecular Mass: 344.4097
• Monoisotopic Mass: 344.16371128
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)c2ccc(C#N)cc2)CCC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H20N4O/c22-13-15-7-9-17(10-8-15)21(26)25-11-3-4-16(14-25)12-20-23-18-5-1-2-6-19(18)24-20/h1-2,5-10,16H,3-4,11-12,14H2,(H,23,24)
• InChIKey: QOUURVXDQINOKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile
• IUPAC Traditional name: 4-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile
• Synonyms: 4-{[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8378
• LogD (pH = 7.4): 3.0688813
• Log P: 3.0729148
• Molar Refractivity: 100.2969 cm^3
• Polarizability: 39.234142 Å^3
• Polar Surface Area: 72.78 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: 2.14
• LOG S: -3.8
• Polar Surface Area: 72.78 Å^2
• Rotatable Bonds: 3