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

• ChemBase ID: 599442
• Molecular Formular: C21H23ClN4O2
• Molecular Mass: 398.88592
• Monoisotopic Mass: 398.15095368
• SMILES: N1(c2c(C#N)cccn2)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)c1ncccc1C#N
• InChI: InChI=1S/C21H23ClN4O2/c1-28-19-8-7-17(12-18(19)22)25-20(27)9-6-15-4-3-11-26(14-15)21-16(13-23)5-2-10-24-21/h2,5,7-8,10,12,15H,3-4,6,9,11,14H2,1H3,(H,25,27)
• InChIKey: WXJZMHCSIBBUAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.42627
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.978156
• LogD (pH = 7.4): 3.979069
• Log P: 3.979081
• Molar Refractivity: 111.3911 cm^3
• Polarizability: 41.6173 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -5.49
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 6