1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase ID: 694731
• Molecular Formular: C20H25N3OS
• Molecular Mass: 355.497
• Monoisotopic Mass: 355.17183344
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C20H25N3OS/c1-14-19(25-15(2)21-14)20(24)23-11-9-22(10-12-23)18-8-7-16-5-3-4-6-17(16)13-18/h3-6,18H,7-13H2,1-2H3
• InChIKey: RXRGBSITEKSMDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC Traditional name: 1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• Synonyms: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0360768
• LogD (pH = 7.4): 2.5155616
• Log P: 2.7213836
• Molar Refractivity: 101.953 cm^3
• Polarizability: 38.711308 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: 2.26
• LOG S: -3.72
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2