N3-(pentan-3-yl)-N3-(2-phenylethyl)piperidine-1,3-dicarboxamide

• ChemBase ID: 725964
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N(CCc1ccccc1)C(CC)CC
• Canonical SMILES: CCC(N(C(=O)C1CCCN(C1)C(=O)N)CCc1ccccc1)CC
• InChI: InChI=1S/C20H31N3O2/c1-3-18(4-2)23(14-12-16-9-6-5-7-10-16)19(24)17-11-8-13-22(15-17)20(21)25/h5-7,9-10,17-18H,3-4,8,11-15H2,1-2H3,(H2,21,25)
• InChIKey: ZYXFSYCWMYHHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(pentan-3-yl)-N3-(2-phenylethyl)piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-(pentan-3-yl)-N3-(2-phenylethyl)piperidine-1,3-dicarboxamide
• Synonyms: N~3~-(1-ethylpropyl)-N~3~-(2-phenylethyl)piperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.047047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7845056
• LogD (pH = 7.4): 2.784508
• Log P: 2.784508
• Molar Refractivity: 100.3625 cm^3
• Polarizability: 38.932327 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.61
• LOG S: -3.95
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 7