3-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide

• ChemBase ID: 775394
• Molecular Formular: C21H29ClN4O2
• Molecular Mass: 404.93356
• Monoisotopic Mass: 404.19790387
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C21H29ClN4O2/c1-28-13-10-23-20(27)7-2-16-8-11-26(12-9-16)15-18-14-24-25-21(18)17-3-5-19(22)6-4-17/h3-6,14,16H,2,7-13,15H2,1H3,(H,23,27)(H,24,25)
• InChIKey: ZUZYOXMNBAPGIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide
• IUPAC Traditional name: 3-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide
• Synonyms: 3-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-N-(2-methoxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.458577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30815083
• LogD (pH = 7.4): 1.2450476
• Log P: 2.9319856
• Molar Refractivity: 113.1775 cm^3
• Polarizability: 44.7396 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.87
• LOG S: -3.63
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8