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

• ChemBase ID: 668803
• Molecular Formular: C22H31ClN4O3
• Molecular Mass: 434.95954
• Monoisotopic Mass: 434.20846855
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C22H31ClN4O3/c1-4-27-15-18(16(2)25-27)14-26-10-7-19(8-11-26)30-21-6-5-17(13-20(21)23)22(28)24-9-12-29-3/h5-6,13,15,19H,4,7-12,14H2,1-3H3,(H,24,28)
• InChIKey: JGEMZUAHIQVRFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659843
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17882685
• LogD (pH = 7.4): 1.5557731
• Log P: 2.1142776
• Molar Refractivity: 130.6518 cm^3
• Polarizability: 45.576828 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.45
• LOG S: -5.26
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7