(3S)-1,3-dimethyl-4-(2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)piperazin-2-one

• ChemBase ID: 330824
• Molecular Formular: C24H28N4O4
• Molecular Mass: 436.50352
• Monoisotopic Mass: 436.2110554
• SMILES: N1(C(=O)c2c(OC3CCN(C(=O)c4cnccc4)CC3)cccc2)[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: O=C1N(C)CCN([C@H]1C)C(=O)c1ccccc1OC1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C24H28N4O4/c1-17-22(29)26(2)14-15-28(17)24(31)20-7-3-4-8-21(20)32-19-9-12-27(13-10-19)23(30)18-6-5-11-25-16-18/h3-8,11,16-17,19H,9-10,12-15H2,1-2H3/t17-/m0/s1
• InChIKey: QQACTTWFIZCIPM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1,3-dimethyl-4-(2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)piperazin-2-one
• IUPAC Traditional name: (3S)-1,3-dimethyl-4-(2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)piperazin-2-one
• Synonyms: (3S)-1,3-dimethyl-4-(2-{[1-(3-pyridinylcarbonyl)-4-piperidinyl]oxy}benzoyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.664175
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.514456
• LogD (pH = 7.4): 0.5193389
• Log P: 0.51940155
• Molar Refractivity: 119.854 cm^3
• Polarizability: 45.409195 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.22
• LOG S: -2.69
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 4