N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase ID: 360074
• Molecular Formular: C26H31FN4O2
• Molecular Mass: 450.5483432
• Monoisotopic Mass: 450.24310447
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)C(c1n[nH]c(=O)c2c1cccc2)C)C
• InChI: InChI=1S/C26H31FN4O2/c1-18(24-22-5-3-4-6-23(22)25(32)29-28-24)26(33)30(2)17-20-12-15-31(16-13-20)14-11-19-7-9-21(27)10-8-19/h3-10,18,20H,11-17H2,1-2H3,(H,29,32)
• InChIKey: NRZCQULOTIMUBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC Traditional name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• Synonyms: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(4-oxo-3,4-dihydro-1-phthalazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.046836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38149986
• LogD (pH = 7.4): 1.9995896
• Log P: 3.5539014
• Molar Refractivity: 128.3836 cm^3
• Polarizability: 48.26616 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -5.21
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 7