N-(5-chloro-2-methoxyphenyl)-3-[1-(4-cyanopyridin-2-yl)piperidin-3-yl]propanamide

• ChemBase ID: 862245
• Molecular Formular: C21H23ClN4O2
• Molecular Mass: 398.88592
• Monoisotopic Mass: 398.15095368
• SMILES: N1(c2nccc(C#N)c2)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)c1nccc(c1)C#N)Cl
• InChI: InChI=1S/C21H23ClN4O2/c1-28-19-6-5-17(22)12-18(19)25-21(27)7-4-15-3-2-10-26(14-15)20-11-16(13-23)8-9-24-20/h5-6,8-9,11-12,15H,2-4,7,10,14H2,1H3,(H,25,27)
• InChIKey: QACHFTSFBWVBTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-[1-(4-cyanopyridin-2-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-[1-(4-cyanopyridin-2-yl)piperidin-3-yl]propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-[1-(4-cyanopyridin-2-yl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9788885
• LogD (pH = 7.4): 3.9790733
• Log P: 3.979081
• Molar Refractivity: 111.3911 cm^3
• Polarizability: 41.5908 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -5.28
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 6