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

• ChemBase ID: 467145
• Molecular Formular: C24H33N5O2
• Molecular Mass: 423.55112
• Monoisotopic Mass: 423.26342532
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCCc3nccnc3)ccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C24H33N5O2/c1-28-13-6-21(7-14-28)29-15-8-22(9-16-29)31-23-4-2-3-19(17-23)24(30)27-10-5-20-18-25-11-12-26-20/h2-4,11-12,17-18,21-22H,5-10,13-16H2,1H3,(H,27,30)
• InChIKey: DYVZKSIUDKHYFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.59645
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.428669
• LogD (pH = 7.4): -1.8668224
• Log P: 0.55111605
• Molar Refractivity: 121.8745 cm^3
• Polarizability: 47.171654 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: 6
• H Donor: 1
• Log P: 0.73
• LOG S: -3.51
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7