3-[1-(but-2-ynoyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

• ChemBase ID: 402129
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: N1(C(=O)C#CC)CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C19H24N2O3/c1-3-5-19(23)21-12-10-15(11-13-21)8-9-18(22)20-16-6-4-7-17(14-16)24-2/h4,6-7,14-15H,8-13H2,1-2H3,(H,20,22)
• InChIKey: BGOQUQOADOWWNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(but-2-ynoyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-[1-(but-2-ynoyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• Synonyms: 3-[1-(2-butynoyl)-4-piperidinyl]-N-(3-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 35.527225 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.785154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6417208
• LogD (pH = 7.4): 2.6417205
• Log P: 2.6417208
• Molar Refractivity: 95.1989 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -4.86