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

• ChemBase ID: 822209
• Molecular Formular: C22H32N4O4
• Molecular Mass: 416.51388
• Monoisotopic Mass: 416.24235552
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2cn(nc2)CC)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1cnn(c1)CC)OC
• InChI: InChI=1S/C22H32N4O4/c1-4-26-16-17(14-24-26)15-25-10-7-18(8-11-25)30-21-13-19(29-3)5-6-20(21)22(27)23-9-12-28-2/h5-6,13-14,16,18H,4,7-12,15H2,1-3H3,(H,23,27)
• InChIKey: LLAZTYDODUGGNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.198495
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.89265454
• LogD (pH = 7.4): 0.791194
• Log P: 1.2211914
• Molar Refractivity: 127.7187 cm^3
• Polarizability: 44.438705 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.57
• LOG S: -3.82
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 7