3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase ID: 519793
• Molecular Formular: C23H31ClN4O2
• Molecular Mass: 430.97084
• Monoisotopic Mass: 430.21355393
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C23H31ClN4O2/c1-16-12-26-18(13-25-16)14-27-22(29)17-5-6-21(20(24)11-17)30-19-7-9-28(10-8-19)15-23(2,3)4/h5-6,11-13,19H,7-10,14-15H2,1-4H3,(H,27,29)
• InChIKey: LBIYEKAEFQHBER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC Traditional name: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• Synonyms: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[(5-methyl-2-pyrazinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.485185
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6297993
• LogD (pH = 7.4): 0.8800436
• Log P: 2.645016
• Molar Refractivity: 119.2626 cm^3
• Polarizability: 46.346504 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.44
• LOG S: -5.52
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7