1-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 621296
• Molecular Formular: C22H37N3O4
• Molecular Mass: 407.54688
• Monoisotopic Mass: 407.27840668
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NCC1CCCO1)C
• InChI: InChI=1S/C22H37N3O4/c1-16(2)14-20(26)22(28)25-11-7-18(8-12-25)24-9-5-17(6-10-24)21(27)23-15-19-4-3-13-29-19/h16-19H,3-15H2,1-2H3,(H,23,27)
• InChIKey: LEONRDVYPGZXRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1'-(4-methyl-2-oxopentanoyl)-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.849002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8722391
• LogD (pH = 7.4): -0.13863428
• Log P: 1.0736463
• Molar Refractivity: 112.1884 cm^3
• Polarizability: 43.794388 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.21
• LOG S: -2.94
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6