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

• ChemBase ID: 645082
• Molecular Formular: C23H39N3O3
• Molecular Mass: 405.57406
• Monoisotopic Mass: 405.29914212
• SMILES: N1(C(=O)CC2CCCC2)CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)CC1CCCC1)NCC1CCCO1
• InChI: InChI=1S/C23H39N3O3/c27-22(16-18-4-1-2-5-18)26-13-9-20(10-14-26)25-11-7-19(8-12-25)23(28)24-17-21-6-3-15-29-21/h18-21H,1-17H2,(H,24,28)
• InChIKey: ZUUGAWRCEFCIRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.849002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.09965
• LogD (pH = 7.4): -0.6428345
• Log P: 1.209838
• Molar Refractivity: 114.2422 cm^3
• Polarizability: 44.816505 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 0.32
• LOG S: -3.49