1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 631762
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCc1scnc1C
• InChI: InChI=1S/C15H20N4OS/c1-11-13(21-10-18-11)4-5-14(20)19-8-2-3-12(9-19)15-16-6-7-17-15/h6-7,10,12H,2-5,8-9H2,1H3,(H,16,17)
• InChIKey: HGRSTXQHHNGADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: 3-(1H-imidazol-2-yl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2924244
• LogD (pH = 7.4): 1.0060482
• Log P: 1.048779
• Molar Refractivity: 82.3579 cm^3
• Polarizability: 31.50655 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.58
• LOG S: -1.92
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4