1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1,3-thiazole-4-carbonyl)piperazine

• ChemBase ID: 857707
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)ncsc1
• Canonical SMILES: O=C(c1cscn1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3OS/c22-18(17-12-23-13-19-17)21-9-7-20(8-10-21)16-6-5-14-3-1-2-4-15(14)11-16/h1-4,12-13,16H,5-11H2
• InChIKey: ZCUTUXVAQXQAMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1,3-thiazole-4-carbonyl)piperazine
• IUPAC Traditional name: 1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1,3-thiazole-4-carbonyl)piperazine
• Synonyms: 1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-(1,3-thiazol-4-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8318481
• LogD (pH = 7.4): 2.4226615
• Log P: 2.7203596
• Molar Refractivity: 92.7647 cm^3
• Polarizability: 35.191425 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.08
• LOG S: -3.36
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2