N3-[2-(cyclohex-1-en-1-yl)ethyl]-N3-ethylpiperidine-1,3-dicarboxamide

• ChemBase ID: 332794
• Molecular Formular: C17H29N3O2
• Molecular Mass: 307.43106
• Monoisotopic Mass: 307.22597718
• SMILES: N1(C(=O)N)CC(C(=O)N(CCC2=CCCCC2)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)N)CCC1=CCCCC1
• InChI: InChI=1S/C17H29N3O2/c1-2-19(12-10-14-7-4-3-5-8-14)16(21)15-9-6-11-20(13-15)17(18)22/h7,15H,2-6,8-13H2,1H3,(H2,18,22)
• InChIKey: UVRYCTXIEBGBQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(cyclohex-1-en-1-yl)ethyl]-N3-ethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[2-(cyclohex-1-en-1-yl)ethyl]-N3-ethylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-(2-cyclohex-1-en-1-ylethyl)-N~3~-ethylpiperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.3850719
• LogD (pH = 7.4): 1.3850726
• Log P: 1.3850726
• Molar Refractivity: 88.8011 cm^3
• Polarizability: 33.89771 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.890269
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.84
• LOG S: -3.02
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2