N1,N1-dimethyl-N4-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]piperidine-1,4-dicarboxamide

• ChemBase ID: 634737
• Molecular Formular: C18H28N4O4
• Molecular Mass: 364.43932
• Monoisotopic Mass: 364.2110554
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H28N4O4/c1-12-8-15(26-20-12)9-14-10-25-11-16(14)19-17(23)13-4-6-22(7-5-13)18(24)21(2)3/h8,13-14,16H,4-7,9-11H2,1-3H3,(H,19,23)/t14-,16+/m1/s1
• InChIKey: MDAYZLWSRCNMFJ-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1,N1-dimethyl-N4-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]piperidine-1,4-dicarboxamide
• IUPAC Traditional name: N1,N1-dimethyl-N4-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]piperidine-1,4-dicarboxamide
• Synonyms: N~1~,N~1~-dimethyl-N~4~-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}piperidine-1,4-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.032024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7603596
• LogD (pH = 7.4): -0.7603538
• Log P: -0.76035374
• Molar Refractivity: 96.6177 cm^3
• Polarizability: 36.731297 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.38
• LOG S: -2.84
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4