N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(piperidin-4-ylmethyl)benzamide

• ChemBase ID: 843230
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C22H29N3O3/c1-15-9-20(28-25-15)12-19-13-27-14-21(19)24-22(26)18-4-2-3-17(11-18)10-16-5-7-23-8-6-16/h2-4,9,11,16,19,21,23H,5-8,10,12-14H2,1H3,(H,24,26)/t19-,21+/m1/s1
• InChIKey: XSMSRVGRVGFOCH-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(piperidin-4-ylmethyl)benzamide
• Synonyms: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-3-(4-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.106777
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4154443
• LogD (pH = 7.4): -0.9585285
• Log P: 1.8161275
• Molar Refractivity: 108.8426 cm^3
• Polarizability: 41.44361 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.77
• LOG S: -3.51
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 6