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

• ChemBase ID: 576713
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1n[nH]c(=O)c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-25(14-16-8-3-2-4-9-16)17-10-7-13-26(15-17)22(28)20-18-11-5-6-12-19(18)21(27)24-23-20/h2-6,8-9,11-12,17H,7,10,13-15H2,1H3,(H,24,27)
• InChIKey: ONWXWWZFWMXXHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.813282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4105209
• LogD (pH = 7.4): 1.2816972
• Log P: 2.64372
• Molar Refractivity: 109.2497 cm^3
• Polarizability: 41.310757 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: 2.28
• LOG S: -3.46
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4