3-{2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one

• ChemBase ID: 469902
• Molecular Formular: C22H28N4O4
• Molecular Mass: 412.48212
• Monoisotopic Mass: 412.2110554
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: Cc1ccc(o1)CN1CCNC(=O)C1CC(=O)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C22H28N4O4/c1-16-5-6-17(30-16)15-26-13-10-24-21(28)18(26)14-20(27)25-11-7-22(29,8-12-25)19-4-2-3-9-23-19/h2-6,9,18,29H,7-8,10-15H2,1H3,(H,24,28)
• InChIKey: KNSHMVDWJIQDKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-{2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
• Synonyms: 3-{2-[4-hydroxy-4-(2-pyridinyl)-1-piperidinyl]-2-oxoethyl}-4-[(5-methyl-2-furyl)methyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.165212
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1229372
• LogD (pH = 7.4): -0.4214117
• Log P: -0.40051645
• Molar Refractivity: 110.8183 cm^3
• Polarizability: 42.88765 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.11
• LOG S: -2.19
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 5