1-cyclopentyl-N-{[1-(dimethylamino)cyclohexyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase ID: 349510
• Molecular Formular: C20H35N3O2
• Molecular Mass: 349.5108
• Monoisotopic Mass: 349.27292738
• SMILES: N1(CC(C(=O)NCC2(N(C)C)CCCCC2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C20H35N3O2/c1-22(2)20(12-6-3-7-13-20)15-21-19(25)16-10-11-18(24)23(14-16)17-8-4-5-9-17/h16-17H,3-15H2,1-2H3,(H,21,25)
• InChIKey: VDSDDLVUYSMXEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-N-{[1-(dimethylamino)cyclohexyl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-N-{[1-(dimethylamino)cyclohexyl]methyl}-6-oxopiperidine-3-carboxamide
• Synonyms: 1-cyclopentyl-N-{[1-(dimethylamino)cyclohexyl]methyl}-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.987742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3974919
• LogD (pH = 7.4): -0.090986475
• Log P: 1.9804065
• Molar Refractivity: 99.8965 cm^3
• Polarizability: 39.32225 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -2.59
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4