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

• ChemBase ID: 364705
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(=O)N)CC(C(=O)N(C/C=C/c2ccccc2)CCCC)CCC1
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)C(=O)N)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H29N3O2/c1-2-3-13-22(14-7-11-17-9-5-4-6-10-17)19(24)18-12-8-15-23(16-18)20(21)25/h4-7,9-11,18H,2-3,8,12-16H2,1H3,(H2,21,25)/b11-7+
• InChIKey: YXHJXPCAJMVILD-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.901889
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6112325
• LogD (pH = 7.4): 2.6112337
• Log P: 2.6112337
• Molar Refractivity: 101.5843 cm^3
• Polarizability: 38.76559 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: 2.58
• LOG S: -3.91
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 7