4-methoxy-N-(2-methoxyethyl)-2-({1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 851414
• Molecular Formular: C23H34N4O4
• Molecular Mass: 430.54046
• Monoisotopic Mass: 430.25800559
• SMILES: c1(c(cc(cc1)OC)OC1CCN(CC1)C(CCn1nccc1)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)C(CCn1cccn1)C)OC
• InChI: InChI=1S/C23H34N4O4/c1-18(7-15-27-12-4-10-25-27)26-13-8-19(9-14-26)31-22-17-20(30-3)5-6-21(22)23(28)24-11-16-29-2/h4-6,10,12,17-19H,7-9,11,13-16H2,1-3H3,(H,24,28)
• InChIKey: AHFNTUYXYVQCKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-(2-methoxyethyl)-2-({1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: 4-methoxy-N-(2-methoxyethyl)-2-({1-[4-(pyrazol-1-yl)butan-2-yl]piperidin-4-yl}oxy)benzamide
• Synonyms: 4-methoxy-N-(2-methoxyethyl)-2-({1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.198498
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.824168
• LogD (pH = 7.4): -0.27339536
• Log P: 1.4181659
• Molar Refractivity: 131.7307 cm^3
• Polarizability: 46.28033 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.78
• LOG S: -3.84
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 9