N-(5-chloro-2-methoxyphenyl)-3-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 456773
• Molecular Formular: C20H25ClN4O3
• Molecular Mass: 404.8905
• Monoisotopic Mass: 404.16151836
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(ccc3OC)Cl)CCC2)n(ncc1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)c1ccnn1C)Cl
• InChI: InChI=1S/C20H25ClN4O3/c1-24-17(9-10-22-24)20(27)25-11-3-4-14(13-25)5-8-19(26)23-16-12-15(21)6-7-18(16)28-2/h6-7,9-10,12,14H,3-5,8,11,13H2,1-2H3,(H,23,26)
• InChIKey: FUJGLURJZWAKEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 120.737 cm^3
• Polarizability: 40.970467 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.302462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2839942
• LogD (pH = 7.4): 2.284004
• Log P: 2.2840092

供应商提供(Chembridge)

• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -5.62