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

• ChemBase ID: 460892
• Molecular Formular: C20H25ClN4O3
• Molecular Mass: 404.8905
• Monoisotopic Mass: 404.16151836
• SMILES: C(=O)(N1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1)Cn1nccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)Cn1cccn1)Cl
• InChI: InChI=1S/C20H25ClN4O3/c1-28-18-7-6-16(21)12-17(18)23-19(26)8-5-15-4-2-10-24(13-15)20(27)14-25-11-3-9-22-25/h3,6-7,9,11-12,15H,2,4-5,8,10,13-14H2,1H3,(H,23,26)
• InChIKey: ZFCZDAFWUDBSNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1842961
• LogD (pH = 7.4): 2.184402
• Log P: 2.1844084
• Molar Refractivity: 119.6879 cm^3
• Polarizability: 41.250046 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -4.73
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6