N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 469001
• Molecular Formular: C23H23N5O2S
• Molecular Mass: 433.52602
• Monoisotopic Mass: 433.157246
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC1CN(c2nc3c(s2)cccc3)CCC1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H23N5O2S/c1-15-17-8-2-3-9-18(17)22(30)28(26-15)14-21(29)24-16-7-6-12-27(13-16)23-25-19-10-4-5-11-20(19)31-23/h2-5,8-11,16H,6-7,12-14H2,1H3,(H,24,29)
• InChIKey: PJYHHHTZCBFBFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.83098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1527736
• LogD (pH = 7.4): 3.1532264
• Log P: 3.153232
• Molar Refractivity: 119.9693 cm^3
• Polarizability: 46.21671 Å^3
• Polar Surface Area: 77.9 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: 2.4
• LOG S: -6.57
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4