1-(2,3-dihydro-1H-inden-2-yl)-4-(1,3-thiazol-4-ylmethyl)piperazine

• ChemBase ID: 752358
• Molecular Formular: C17H21N3S
• Molecular Mass: 299.43374
• Monoisotopic Mass: 299.14561869
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(Cc2ncsc2)CC1
• Canonical SMILES: c1ccc2c(c1)CC(C2)N1CCN(CC1)Cc1cscn1
• InChI: InChI=1S/C17H21N3S/c1-2-4-15-10-17(9-14(15)3-1)20-7-5-19(6-8-20)11-16-12-21-13-18-16/h1-4,12-13,17H,5-11H2
• InChIKey: XRRXVOXSPIHVGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1,3-thiazol-4-ylmethyl)piperazine
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1,3-thiazol-4-ylmethyl)piperazine
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1,3-thiazol-4-ylmethyl)piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 1.41
• LOG S: -1.58

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.17468835
• LogD (pH = 7.4): 1.5906736
• Log P: 2.6148167
• Molar Refractivity: 87.6844 cm^3
• Polarizability: 33.86827 Å^3
• Polar Surface Area: 19.37 Å^2