5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole

• ChemBase ID: 652942
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(C2CN(C(=O)c3cc4nn[nH]c4cc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H22N6O2/c1-26-10-9-23-8-6-19-17(23)14-3-2-7-24(12-14)18(25)13-4-5-15-16(11-13)21-22-20-15/h4-6,8,11,14H,2-3,7,9-10,12H2,1H3,(H,20,21,22)
• InChIKey: LJSWBUBSPLGZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole
• Synonyms: 5-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.1170628
• Log P: 1.1144756
• Molar Refractivity: 97.9078 cm^3
• Polarizability: 37.634605 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.211838
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5467448

供应商提供(Chembridge)

• Log P: 0.2
• LOG S: -3.27
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1