(2S)-1-{5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}pyrrolidine-2-carboxamide

• ChemBase ID: 777348
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(C(=O)N2[C@H](C(=O)N)CCC2)noc(c1)CN1CCC(Cc2ccccc2)CC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O3/c23-21(27)20-7-4-10-26(20)22(28)19-14-18(29-24-19)15-25-11-8-17(9-12-25)13-16-5-2-1-3-6-16/h1-3,5-6,14,17,20H,4,7-13,15H2,(H2,23,27)/t20-/m0/s1
• InChIKey: BITKZUINLGULOM-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}pyrrolidine-2-carboxamide
• Synonyms: 1-({5-[(4-benzylpiperidin-1-yl)methyl]isoxazol-3-yl}carbonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.844712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17850168
• LogD (pH = 7.4): 1.4883561
• Log P: 1.8875842
• Molar Refractivity: 110.9997 cm^3
• Polarizability: 42.06154 Å^3
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.63
• LOG S: -2.86
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6