N-[2-({5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)ethyl]acetamide

• ChemBase ID: 784289
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-16(26)22-9-10-23-21(27)20-14-19(28-24-20)15-25-11-7-18(8-12-25)13-17-5-3-2-4-6-17/h2-6,14,18H,7-13,15H2,1H3,(H,22,26)(H,23,27)
• InChIKey: CVKDXYWFGKITJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)ethyl]acetamide
• IUPAC Traditional name: N-[2-({5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)ethyl]acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-5-[(4-benzylpiperidin-1-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.199745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.67013615
• LogD (pH = 7.4): 0.997095
• Log P: 1.3969765
• Molar Refractivity: 108.3035 cm^3
• Polarizability: 40.94654 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.28
• LOG S: -3.55
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 8