2-[2-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)-2-oxoethyl]-1,2-dihydrophthalazin-1-one

• ChemBase ID: 414608
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC=C(CC1)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C16H17N3O2/c1-12-6-8-18(9-7-12)15(20)11-19-16(21)14-5-3-2-4-13(14)10-17-19/h2-6,10H,7-9,11H2,1H3
• InChIKey: BDIXWBGVXCZXOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)-2-oxoethyl]-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]phthalazin-1-one
• Synonyms: 2-[2-(4-methyl-3,6-dihydropyridin-1(2H)-yl)-2-oxoethyl]phthalazin-1(2H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.66
• LOG S: -2.68
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2

JChem

• H Donor: 0
• LogD (pH = 5.5): 1.219671
• LogD (pH = 7.4): 1.219671
• Log P: 1.219671
• Molar Refractivity: 82.161 cm^3
• Polarizability: 29.96483 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.572255
• H Acceptors: 3