N-(1H-1,2,3-benzotriazol-5-yl)-3-(5-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carboxamide

• ChemBase ID: 678492
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C1CN(C(=O)Nc2cc3nn[nH]c3cc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C1CCCN(C1)C(=O)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C20H21N7O/c1-12-4-6-15-17(9-12)23-19(22-15)13-3-2-8-27(11-13)20(28)21-14-5-7-16-18(10-14)25-26-24-16/h4-7,9-10,13H,2-3,8,11H2,1H3,(H,21,28)(H,22,23)(H,24,25,26)
• InChIKey: SJZAHDLCFFOZHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-5-yl)-3-(5-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(1H-1,2,3-benzotriazol-5-yl)-3-(5-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carboxamide
• Synonyms: N-1H-1,2,3-benzotriazol-5-yl-3-(5-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.60678
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6037896
• LogD (pH = 7.4): 2.9670277
• Log P: 3.001153
• Molar Refractivity: 107.4258 cm^3
• Polarizability: 42.097775 Å^3
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.33
• LOG S: -5.04
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 2