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

• ChemBase ID: 392833
• Molecular Formular: C24H34N4O2
• Molecular Mass: 410.55236
• Monoisotopic Mass: 410.26817635
• SMILES: C(=O)(NC(Cc1nccnc1)C)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C)Cc1nccnc1
• InChI: InChI=1S/C24H34N4O2/c1-18(14-20-16-25-10-11-26-20)27-23(29)19-6-5-7-22(15-19)30-21-8-12-28(13-9-21)17-24(2,3)4/h5-7,10-11,15-16,18,21H,8-9,12-14,17H2,1-4H3,(H,27,29)
• InChIKey: WKAKEUUHPAEUEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.694667
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7391851
• LogD (pH = 7.4): 0.7294592
• Log P: 2.563189
• Molar Refractivity: 118.9845 cm^3
• Polarizability: 46.374454 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -4.46
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8