N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-phenylbenzamide

• ChemBase ID: 438738
• Molecular Formular: C27H37N3O
• Molecular Mass: 419.60218
• Monoisotopic Mass: 419.29366282
• SMILES: C(=O)(N(CC1CCN(C2CCN(CC2)C)CC1)CC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)c1ccccc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C27H37N3O/c1-3-29(21-22-13-19-30(20-14-22)26-15-17-28(2)18-16-26)27(31)25-11-9-24(10-12-25)23-7-5-4-6-8-23/h4-12,22,26H,3,13-21H2,1-2H3
• InChIKey: KLZCEMIMDBJZHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-phenylbenzamide
• IUPAC Traditional name: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-phenylbenzamide
• Synonyms: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2952818
• LogD (pH = 7.4): 1.0311583
• Log P: 3.7894845
• Molar Refractivity: 130.5348 cm^3
• Polarizability: 51.579674 Å^3
• Polar Surface Area: 26.79 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 3.33
• LOG S: -3.69
• Polar Surface Area: 26.79 Å^2