1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 619431
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: N1(c2cc(nc(c2)C)C)CCN(C(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H24N4OS/c1-13-10-16(11-14(2)20-13)21-6-8-22(9-7-21)18(23)5-4-17-15(3)19-12-24-17/h10-12H,4-9H2,1-3H3
• InChIKey: ZKESLFFSGKNZBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: 1-(2,6-dimethyl-4-pyridinyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.50985456
• LogD (pH = 7.4): -0.21019562
• Log P: 1.4018824
• Molar Refractivity: 96.8949 cm^3
• Polarizability: 36.602364 Å^3
• Polar Surface Area: 49.33 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: 1.77
• LOG S: -3.22
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4