2-{2-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase ID: 479722
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1nc2c([nH]1)cccc2)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C23H23N5O2/c29-22(15-28-23(30)18-8-2-1-7-17(18)13-24-28)27-11-5-6-16(14-27)12-21-25-19-9-3-4-10-20(19)26-21/h1-4,7-10,13,16H,5-6,11-12,14-15H2,(H,25,26)
• InChIKey: BPFGHKQXMIYNMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-{2-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-oxoethyl}phthalazin-1-one
• Synonyms: 2-{2-[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]-2-oxoethyl}-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0424235
• LogD (pH = 7.4): 2.2735045
• Log P: 2.277538
• Molar Refractivity: 114.4199 cm^3
• Polarizability: 44.10725 Å^3
• Polar Surface Area: 81.66 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: 2.31
• LOG S: -4.1
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4