2-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase ID: 680599
• Molecular Formular: C23H34N4O4
• Molecular Mass: 430.54046
• Monoisotopic Mass: 430.25800559
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(Oc2c(C(=O)NCCOC)ccc(c2)OC)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1cn(nc1C)CC)OC
• InChI: InChI=1S/C23H34N4O4/c1-5-27-16-18(17(2)25-27)15-26-11-8-19(9-12-26)31-22-14-20(30-4)6-7-21(22)23(28)24-10-13-29-3/h6-7,14,16,19H,5,8-13,15H2,1-4H3,(H,24,28)
• InChIKey: AAZGIUCIBABDDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 2-({1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• Synonyms: 2-({1-[(1-ethyl-3-methyl-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): -0.9448342
• LogD (pH = 7.4): 0.7907278
• Log P: 1.3525616
• Molar Refractivity: 132.3102 cm^3
• Polarizability: 46.197353 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: 1.79
• LOG S: -4.3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 7