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

• ChemBase ID: 613657
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)CCc2c(ncs2)C)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)CCc1scnc1C
• InChI: InChI=1S/C17H24N4O2S/c1-12-14(24-11-19-12)3-4-15(22)21-8-5-13(6-9-21)16(23)17-18-7-10-20(17)2/h7,10-11,13,16,23H,3-6,8-9H2,1-2H3
• InChIKey: BOUMSNCLHFYTCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: (1-methyl-1H-imidazol-2-yl){1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.328665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14881258
• LogD (pH = 7.4): 0.50400317
• Log P: 0.5120369
• Molar Refractivity: 93.3989 cm^3
• Polarizability: 35.745403 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.41
• LOG S: -2.09
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5