N-[(3-chlorophenyl)methyl]-3-[1-(4-cyanopyridin-2-yl)piperidin-4-yl]propanamide

• ChemBase ID: 421837
• Molecular Formular: C21H23ClN4O
• Molecular Mass: 382.88652
• Monoisotopic Mass: 382.15603906
• SMILES: N1(c2nccc(C#N)c2)CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClN4O/c22-19-3-1-2-18(12-19)15-25-21(27)5-4-16-7-10-26(11-8-16)20-13-17(14-23)6-9-24-20/h1-3,6,9,12-13,16H,4-5,7-8,10-11,15H2,(H,25,27)
• InChIKey: AKLXWPZQFWUGSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.345358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7655096
• LogD (pH = 7.4): 3.7657006
• Log P: 3.765703
• Molar Refractivity: 108.0591 cm^3
• Polarizability: 40.91057 Å^3
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -4.67
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 6