3-{1-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 463710
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C22H21N3O4/c26-20(14-25-21(27)19-9-2-1-5-17(19)12-23-25)24-10-4-8-18(13-24)15-6-3-7-16(11-15)22(28)29/h1-3,5-7,9,11-12,18H,4,8,10,13-14H2,(H,28,29)
• InChIKey: ULBUKCIJFZKNGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[2-(1-oxophthalazin-2-yl)acetyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(1-oxophthalazin-2(1H)-yl)acetyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409617
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.86848646
• LogD (pH = 7.4): -0.7964224
• Log P: 2.3386836
• Molar Refractivity: 108.7392 cm^3
• Polarizability: 40.302906 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -4.19
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4