(2S)-2-({5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)propanamide

• ChemBase ID: 374686
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)N[C@H](C(=O)N)C
• Canonical SMILES: C[C@@H](C(=O)N)NC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-14(19(21)25)22-20(26)18-12-17(27-23-18)13-24-9-7-16(8-10-24)11-15-5-3-2-4-6-15/h2-6,12,14,16H,7-11,13H2,1H3,(H2,21,25)(H,22,26)/t14-/m0/s1
• InChIKey: KDOJYVJUVPABED-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)propanamide
• IUPAC Traditional name: (2S)-2-({5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)propanamide
• Synonyms: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-5-[(4-benzylpiperidin-1-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.292648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4519873
• LogD (pH = 7.4): 1.2151687
• Log P: 1.6149186
• Molar Refractivity: 103.3106 cm^3
• Polarizability: 39.109486 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.87
• LOG S: -2.64
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 7