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

• ChemBase ID: 448855
• Molecular Formular: C17H21N3S
• Molecular Mass: 299.43374
• Monoisotopic Mass: 299.14561869
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(Cc2nccs2)CC1
• Canonical SMILES: c1ccc2c(c1)CC(C2)N1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C17H21N3S/c1-2-4-15-12-16(11-14(15)3-1)20-8-6-19(7-9-20)13-17-18-5-10-21-17/h1-5,10,16H,6-9,11-13H2
• InChIKey: IMFQOSMPOCYYDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1404627
• LogD (pH = 7.4): 1.9045769
• Log P: 2.6065114
• Molar Refractivity: 87.5336 cm^3
• Polarizability: 33.870934 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.02
• LOG S: -2.96
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3