1-{3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 563815
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(C(=O)CCn2c(=O)cccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCn1ccccc1=O
• InChI: InChI=1S/C19H28N2O4/c1-15-14-21(11-8-19(15,24)16-6-12-25-13-7-16)18(23)5-10-20-9-3-2-4-17(20)22/h2-4,9,15-16,24H,5-8,10-14H2,1H3/t15-,19+/m1/s1
• InChIKey: MNTMVNMMOHTASB-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-oxopropyl}pyridin-2-one
• Synonyms: 1-{3-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]-3-oxopropyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26111796
• LogD (pH = 7.4): -0.26111782
• Log P: -0.26111776
• Molar Refractivity: 96.6654 cm^3
• Polarizability: 36.809807 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.05
• LOG S: -3.09
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 4