N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide

• ChemBase ID: 592108
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(c2cc(ccc2)C)CCN(CC(=O)N[C@H]2[C@H](O)CNCC2)CC1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C18H28N4O2/c1-14-3-2-4-15(11-14)22-9-7-21(8-10-22)13-18(24)20-16-5-6-19-12-17(16)23/h2-4,11,16-17,19,23H,5-10,12-13H2,1H3,(H,20,24)/t16-,17-/m1/s1
• InChIKey: GSBUGGRFWJBBEI-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915459
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.7455466
• LogD (pH = 7.4): -1.7323034
• Log P: 0.2900109
• Molar Refractivity: 95.6349 cm^3
• Polarizability: 36.91376 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.97
• LOG S: -2.45
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 4