2-(1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 778365
• Molecular Formular: C22H21ClN6O
• Molecular Mass: 420.89474
• Monoisotopic Mass: 420.146537
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21ClN6O/c23-17-9-7-15(8-10-17)12-29-14-20(26-27-29)22(30)28-11-3-4-16(13-28)21-24-18-5-1-2-6-19(18)25-21/h1-2,5-10,14,16H,3-4,11-13H2,(H,24,25)
• InChIKey: UZZPOUHTCIIPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{1-[(4-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6689448
• LogD (pH = 7.4): 3.8642762
• Log P: 3.8675232
• Molar Refractivity: 126.229 cm^3
• Polarizability: 44.705517 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.82
• LOG S: -6.63
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4