2-(2H-1,2,3-benzotriazol-2-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 692794
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-16-5-4-6-17(13-16)14-23-9-11-24(12-10-23)20(26)15-25-21-18-7-2-3-8-19(18)22-25/h2-8,13H,9-12,14-15H2,1H3
• InChIKey: LSSKMSXEUXAFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethanone
• Synonyms: 2-{2-[4-(3-methylbenzyl)-1-piperazinyl]-2-oxoethyl}-2H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1004158
• LogD (pH = 7.4): 2.5190258
• Log P: 2.68999
• Molar Refractivity: 113.0003 cm^3
• Polarizability: 40.03311 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.38
• LOG S: -4.63
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4