(1-methyl-1H-imidazol-2-yl)({1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl})methanol

• ChemBase ID: 314519
• Molecular Formular: C15H21N5O2S
• Molecular Mass: 335.42454
• Monoisotopic Mass: 335.14159594
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C15H21N5O2S/c1-16-15-18-11(9-23-15)14(22)20-6-3-10(4-7-20)12(21)13-17-5-8-19(13)2/h5,8-10,12,21H,3-4,6-7H2,1-2H3,(H,16,18)
• InChIKey: XOFAUEKWINNDMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-imidazol-2-yl)({1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl})methanol
• IUPAC Traditional name: {1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• Synonyms: (1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.328092
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0034730183
• LogD (pH = 7.4): 0.3583421
• Log P: 0.36637172
• Molar Refractivity: 89.512 cm^3
• Polarizability: 33.122616 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.43
• LOG S: -1.74
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4