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

• ChemBase ID: 400836
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)Cc2ccncc2)C[C@H]([C@H](CNC(=O)c2cc(ccc2)C)CC1)O
• Canonical SMILES: Cc1cccc(c1)C(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O3/c1-15-3-2-4-17(11-15)21(27)23-13-18-7-10-24(14-19(18)25)20(26)12-16-5-8-22-9-6-16/h2-6,8-9,11,18-19,25H,7,10,12-14H2,1H3,(H,23,27)/t18-,19+/m0/s1
• InChIKey: ZRLMUUGJXVLIQP-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxy-1-[2-(pyridin-4-yl)acetyl]piperidin-4-yl]methyl}-3-methylbenzamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxy-1-[2-(pyridin-4-yl)acetyl]piperidin-4-yl]methyl}-3-methylbenzamide
• Synonyms: N-{[(3S*,4S*)-3-hydroxy-1-(pyridin-4-ylacetyl)piperidin-4-yl]methyl}-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.412948
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7452813
• LogD (pH = 7.4): 0.8569211
• Log P: 0.85860527
• Molar Refractivity: 103.4423 cm^3
• Polarizability: 39.454937 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.54
• LOG S: -1.04
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5