N-(1-cycloheptylpiperidin-3-yl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 719956
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C23H32N4O2/c1-17-20-12-6-7-13-21(20)23(29)27(25-17)16-22(28)24-18-9-8-14-26(15-18)19-10-4-2-3-5-11-19/h6-7,12-13,18-19H,2-5,8-11,14-16H2,1H3,(H,24,28)
• InChIKey: JRXFNOOVKKSFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.119392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7059751
• LogD (pH = 7.4): 0.571973
• Log P: 2.6814752
• Molar Refractivity: 114.542 cm^3
• Polarizability: 43.88738 Å^3
• Polar Surface Area: 65.01 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: 2.37
• LOG S: -4.77
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4