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

• ChemBase ID: 372118
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C22H28N6O/c29-22(20-15-28(26-25-20)13-16-7-2-1-3-8-16)27-12-6-9-17(14-27)21-23-18-10-4-5-11-19(18)24-21/h4-5,10-11,15-17H,1-3,6-9,12-14H2,(H,23,24)
• InChIKey: KSFVHHDKYAQWSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[1-(cyclohexylmethyl)-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): 3.4547102
• LogD (pH = 7.4): 3.6500416
• Log P: 3.6532886
• Molar Refractivity: 122.5566 cm^3
• Polarizability: 43.570667 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: 2.99
• LOG S: -6.15
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4