6-[4-(2-benzyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 650794
• Molecular Formular: C21H19N5OS
• Molecular Mass: 389.47346
• Monoisotopic Mass: 389.13103125
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H19N5OS/c22-13-17-6-7-19(23-14-17)25-8-10-26(11-9-25)21(27)18-15-28-20(24-18)12-16-4-2-1-3-5-16/h1-7,14-15H,8-12H2
• InChIKey: XYPLOLIVEREXCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2-benzyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[4-(2-benzyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• Synonyms: 6-{4-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-1-piperazinyl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.243966
• LogD (pH = 7.4): 3.2444015
• Log P: 3.244407
• Molar Refractivity: 109.3556 cm^3
• Polarizability: 40.61965 Å^3
• Polar Surface Area: 73.12 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: 1.53
• LOG S: -3.61
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 4