N-{[(3S,4S)-3-hydroxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl}-2-methylbenzamide

• ChemBase ID: 501516
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: N1(C(=O)c2ncsc2)C[C@H]([C@H](CNC(=O)c2c(C)cccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)c1ccccc1C)C(=O)c1cscn1
• InChI: InChI=1S/C18H21N3O3S/c1-12-4-2-3-5-14(12)17(23)19-8-13-6-7-21(9-16(13)22)18(24)15-10-25-11-20-15/h2-5,10-11,13,16,22H,6-9H2,1H3,(H,19,23)/t13-,16+/m0/s1
• InChIKey: FJWZWJWHWAYNLQ-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl}-2-methylbenzamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl}-2-methylbenzamide
• Synonyms: N-{[(3S*,4S*)-3-hydroxy-1-(1,3-thiazol-4-ylcarbonyl)piperidin-4-yl]methyl}-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1407547
• LogD (pH = 7.4): 1.1407554
• Log P: 1.1407554
• Molar Refractivity: 96.3842 cm^3
• Polarizability: 36.143333 Å^3
• Polar Surface Area: 82.53 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: 0.19
• LOG S: -3.29
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4