N-(1-{1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase ID: 317453
• Molecular Formular: C22H29ClN4O2
• Molecular Mass: 416.94426
• Monoisotopic Mass: 416.19790387
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2c(Cl)cccc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCc1ccccc1Cl)C
• InChI: InChI=1S/C22H29ClN4O2/c1-16(2)15-21(28)25-20-9-12-24-27(20)18-10-13-26(14-11-18)22(29)8-7-17-5-3-4-6-19(17)23/h3-6,9,12,16,18H,7-8,10-11,13-15H2,1-2H3,(H,25,28)
• InChIKey: NFXWHJRXYOEPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide
• IUPAC Traditional name: N-(2-{1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• Synonyms: N-(1-{1-[3-(2-chlorophenyl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5198145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2968097
• LogD (pH = 7.4): 3.2968833
• Log P: 3.2968845
• Molar Refractivity: 126.7042 cm^3
• Polarizability: 44.226055 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -6.53
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6