6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 699995
• Molecular Formular: C17H19N3O5
• Molecular Mass: 345.34986
• Monoisotopic Mass: 345.13247072
• SMILES: N1(C(=O)C2=NNC(=O)CC2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O5/c21-13-8-20(17(23)12-2-4-16(22)19-18-12)6-5-11(13)10-1-3-14-15(7-10)25-9-24-14/h1,3,7,11,13,21H,2,4-6,8-9H2,(H,19,22)/t11-,13+/m0/s1
• InChIKey: UMGMDSFWTPOTPM-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-{[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6416235
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.07517653
• LogD (pH = 7.4): 0.0751548
• Log P: 0.075176865
• Molar Refractivity: 86.6149 cm^3
• Polarizability: 33.62189 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.76
• LOG S: -2.37
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 2