N-(5-chloro-2-methoxyphenyl)-3-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 519078
• Molecular Formular: C22H31ClN4O2
• Molecular Mass: 418.96014
• Monoisotopic Mass: 418.21355393
• SMILES: c1(c(nn(c1)CC)C)CN1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)Cc1cn(nc1C)CC)Cl
• InChI: InChI=1S/C22H31ClN4O2/c1-4-27-15-18(16(2)25-27)14-26-11-5-6-17(13-26)7-10-22(28)24-20-12-19(23)8-9-21(20)29-3/h8-9,12,15,17H,4-7,10-11,13-14H2,1-3H3,(H,24,28)
• InChIKey: WPCFLEXUFPRHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-{1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6317911
• LogD (pH = 7.4): 2.3855014
• Log P: 3.4955907
• Molar Refractivity: 129.8705 cm^3
• Polarizability: 45.044094 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.41
• LOG S: -4.86
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6