1-{2-[ethyl(phenyl)carbamoyl]ethyl}-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase ID: 758687
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(CCC(=O)N(c2ccccc2)CC)CC1
• Canonical SMILES: CCN(c1ccccc1)C(=O)CCN1CCC(CC1)(N1CCCCC1)C(=O)N
• InChI: InChI=1S/C22H34N4O2/c1-2-26(19-9-5-3-6-10-19)20(27)11-16-24-17-12-22(13-18-24,21(23)28)25-14-7-4-8-15-25/h3,5-6,9-10H,2,4,7-8,11-18H2,1H3,(H2,23,28)
• InChIKey: BHUSNENWJKYOBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[ethyl(phenyl)carbamoyl]ethyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{2-[ethyl(phenyl)carbamoyl]ethyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• Synonyms: 1'-{3-[ethyl(phenyl)amino]-3-oxopropyl}-1,4'-bipiperidine-4'-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 112.4536 cm^3
• Polarizability: 43.79425 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.969609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3205705
• LogD (pH = 7.4): -0.6667309
• Log P: 1.3367015

供应商提供(Chembridge)

• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -3.93