6-{3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 407621
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1(C(=O)CCc2n[nH]c(=O)cc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C18H27N3O4/c1-13-12-21(9-8-18(13,24)14-6-10-25-11-7-14)17(23)5-3-15-2-4-16(22)20-19-15/h2,4,13-14,24H,3,5-12H2,1H3,(H,20,22)/t13-,18+/m1/s1
• InChIKey: FBESXCQQJDJEBP-ACJLOTCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-{3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-oxopropyl}-2H-pyridazin-3-one
• Synonyms: 6-{3-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]-3-oxopropyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5027485
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.68869084
• LogD (pH = 7.4): -0.68899024
• Log P: -0.68868667
• Molar Refractivity: 94.2701 cm^3
• Polarizability: 35.965126 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.53
• LOG S: -2.6
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 4