N3-(2-methylpropyl)-N3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-1,3-dicarboxamide

• ChemBase ID: 433685
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N(CC(C)C)C/C=C/c1ccccc1
• Canonical SMILES: CC(CN(C(=O)C1CCCN(C1)C(=O)N)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C20H29N3O2/c1-16(2)14-22(12-6-10-17-8-4-3-5-9-17)19(24)18-11-7-13-23(15-18)20(21)25/h3-6,8-10,16,18H,7,11-15H2,1-2H3,(H2,21,25)/b10-6+
• InChIKey: ZTHOMVWNCQQRGS-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(2-methylpropyl)-N3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-(2-methylpropyl)-N3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-1,3-dicarboxamide
• Synonyms: N~3~-isobutyl-N~3~-[(2E)-3-phenylprop-2-en-1-yl]piperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.077871
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5316355
• LogD (pH = 7.4): 2.531638
• Log P: 2.531638
• Molar Refractivity: 101.4549 cm^3
• Polarizability: 38.76559 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.45
• LOG S: -3.79
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6