2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide

• ChemBase ID: 521800
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: c1(C(=O)NC(Cc2nccnc2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC(Cc1cnccn1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H34N4O3/c1-18(15-19-17-26-11-12-27-19)28-25(30)23-16-22(31-2)7-8-24(23)32-21-9-13-29(14-10-21)20-5-3-4-6-20/h7-8,11-12,16-18,20-21H,3-6,9-10,13-15H2,1-2H3,(H,28,30)
• InChIKey: KMCXJZVZTYUIMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide
• Synonyms: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-[1-methyl-2-(2-pyrazinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.83399
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2350439
• LogD (pH = 7.4): 0.085287295
• Log P: 2.1379156
• Molar Refractivity: 123.7186 cm^3
• Polarizability: 48.165592 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.24
• LOG S: -4.6
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 7