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

• ChemBase ID: 482369
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: C(=O)(N1CC(Cc2nc3c([nH]2)cccc3)CCC1)Nc1cc2nn[nH]c2cc1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1nc2c([nH]1)cccc2)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C20H21N7O/c28-20(21-14-7-8-17-18(11-14)25-26-24-17)27-9-3-4-13(12-27)10-19-22-15-5-1-2-6-16(15)23-19/h1-2,5-8,11,13H,3-4,9-10,12H2,(H,21,28)(H,22,23)(H,24,25,26)
• InChIKey: CCGFXMCSGBPLNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 107.0367 cm^3
• Polarizability: 42.178577 Å^3
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.60641
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3629289
• LogD (pH = 7.4): 2.568811
• Log P: 2.5983794

供应商提供(Chembridge)

• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 3
• Log P: 2.08
• LOG S: -4.82