1-{4-[3-({[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 721483
• Molecular Formular: C22H25N5OS
• Molecular Mass: 407.5318
• Monoisotopic Mass: 407.17798145
• SMILES: n1c(csc1CNCc1c(N2CCN(C(=O)C)CC2)nccc1)c1ccccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H25N5OS/c1-17(28)26-10-12-27(13-11-26)22-19(8-5-9-24-22)14-23-15-21-25-20(16-29-21)18-6-3-2-4-7-18/h2-9,16,23H,10-15H2,1H3
• InChIKey: HHDZYDMARWKHHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-({[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-({[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethanone
• Synonyms: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.036134
• LogD (pH = 7.4): 2.4350898
• Log P: 2.5799456
• Molar Refractivity: 116.1247 cm^3
• Polarizability: 45.623337 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.15
• LOG S: -3.56
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6