4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide

• ChemBase ID: 382275
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NC(Cc2nccnc2)C)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NC(Cc1nccnc1)C
• InChI: InChI=1S/C23H30N4O4/c1-17(15-19-16-24-10-11-25-19)26-23(29)18-3-5-20(6-4-18)31-21-7-12-27(13-8-21)22(28)9-14-30-2/h3-6,10-11,16-17,21H,7-9,12-15H2,1-2H3,(H,26,29)
• InChIKey: VLDQYDCVPDSKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide
• Synonyms: 4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-[1-methyl-2-(2-pyrazinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.155386
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.23066583
• LogD (pH = 7.4): 0.23067042
• Log P: 0.23067048
• Molar Refractivity: 116.2662 cm^3
• Polarizability: 44.931236 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.2
• LOG S: -3.81
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 8