1-(furan-2-yl)-2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}ethane-1,2-dione

• ChemBase ID: 633733
• Molecular Formular: C21H29N3O5
• Molecular Mass: 403.47206
• Monoisotopic Mass: 403.21072104
• SMILES: C(=O)(C(=O)N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1)c1occc1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C21H29N3O5/c25-19(18-4-2-12-29-18)21(27)22-8-5-17(6-9-22)24-7-1-3-16(15-24)20(26)23-10-13-28-14-11-23/h2,4,12,16-17H,1,3,5-11,13-15H2
• InChIKey: XXDIDSHXUCUPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}ethane-1,2-dione
• IUPAC Traditional name: 1-(furan-2-yl)-2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}ethane-1,2-dione
• Synonyms: 1-(2-furyl)-2-[3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidin-1'-yl]-2-oxoethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.2379549
• LogD (pH = 7.4): -1.5738775
• Log P: -0.13112307
• Molar Refractivity: 106.6313 cm^3
• Polarizability: 41.07791 Å^3
• Polar Surface Area: 83.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.25
• LOG S: -3.24
• Polar Surface Area: 83.3 Å^2
• Rotatable Bonds: 4