4-{3-[benzyl(methyl)amino]piperidine-1-carbonyl}-2-methyl-1,2-dihydrophthalazin-1-one

• ChemBase ID: 523479
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1nn(C)c(=O)c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-25(15-17-9-4-3-5-10-17)18-11-8-14-27(16-18)23(29)21-19-12-6-7-13-20(19)22(28)26(2)24-21/h3-7,9-10,12-13,18H,8,11,14-16H2,1-2H3
• InChIKey: DDKFKNFNWRODBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[benzyl(methyl)amino]piperidine-1-carbonyl}-2-methyl-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-{3-[benzyl(methyl)amino]piperidine-1-carbonyl}-2-methylphthalazin-1-one
• Synonyms: 4-({3-[benzyl(methyl)amino]-1-piperidinyl}carbonyl)-2-methyl-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18695207
• LogD (pH = 7.4): 1.5053546
• Log P: 2.867396
• Molar Refractivity: 114.1464 cm^3
• Polarizability: 43.152355 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.28
• LOG S: -3.27