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

• ChemBase ID: 790269
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3OS/c1-2-5-20-22-19(15-26-20)21(25)24-12-10-23(11-13-24)18-9-8-16-6-3-4-7-17(16)14-18/h3-4,6-7,15,18H,2,5,8-14H2,1H3
• InChIKey: BVTPMEQVBYMVTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0801804
• LogD (pH = 7.4): 3.6804926
• Log P: 3.9885287
• Molar Refractivity: 106.4333 cm^3
• Polarizability: 40.63117 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.87
• LOG S: -4.34
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4