3-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase ID: 545174
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(N2CCN(CCC(=O)NCc3ccc(cc3)OC)CC2)c(C#N)cccn1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCN1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C21H25N5O2/c1-28-19-6-4-17(5-7-19)16-24-20(27)8-10-25-11-13-26(14-12-25)21-18(15-22)3-2-9-23-21/h2-7,9H,8,10-14,16H2,1H3,(H,24,27)
• InChIKey: OSDVFMLKKOJYEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.342877
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.06227497
• LogD (pH = 7.4): 1.5445011
• Log P: 1.8598219
• Molar Refractivity: 108.9936 cm^3
• Polarizability: 41.251152 Å^3
• Polar Surface Area: 81.49 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: 1.41
• LOG S: -3.43
• Polar Surface Area: 81.49 Å^2
• Rotatable Bonds: 7