1-(2-methylphenyl)-4-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]piperazine

• ChemBase ID: 358758
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: N1(C(=O)c2nsnc2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1nsnc1
• InChI: InChI=1S/C19H25N5OS/c1-15-5-2-3-7-18(15)23-11-9-22(10-12-23)16-6-4-8-24(14-16)19(25)17-13-20-26-21-17/h2-3,5,7,13,16H,4,6,8-12,14H2,1H3
• InChIKey: KBQNMEUABYDYAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-4-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(2-methylphenyl)-4-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]piperazine
• Synonyms: 1-(2-methylphenyl)-4-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• Log P: 2.7754104
• Molar Refractivity: 106.1541 cm^3
• Polarizability: 39.274048 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0091791
• LogD (pH = 7.4): 2.5359962

供应商提供(Chembridge)

• Log P: 2.15
• LOG S: -3.04
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0