3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(pyrazin-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 314475
• Molecular Formular: C20H26ClN5O2
• Molecular Mass: 403.90574
• Monoisotopic Mass: 403.17750278
• SMILES: N1(c2nccnc2)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)c1cnccn1)C
• InChI: InChI=1S/C20H26ClN5O2/c1-25(2)12-9-24-20(27)15-3-4-18(17(21)13-15)28-16-5-10-26(11-6-16)19-14-22-7-8-23-19/h3-4,7-8,13-14,16H,5-6,9-12H2,1-2H3,(H,24,27)
• InChIKey: ZDPCVRQQJDLNNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(pyrazin-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(pyrazin-2-yl)piperidin-4-yl]oxy}benzamide
• Synonyms: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-pyrazin-2-ylpiperidin-4-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673978
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2982728
• LogD (pH = 7.4): 0.45041528
• Log P: 1.5896192
• Molar Refractivity: 111.2695 cm^3
• Polarizability: 42.06045 Å^3
• Polar Surface Area: 70.59 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: 2.29
• LOG S: -4.1
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7