N-[3-(2-methoxyacetamido)phenyl]-4-(pyridin-4-yl)piperazine-1-carboxamide

• ChemBase ID: 690827
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)Nc1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H23N5O3/c1-27-14-18(25)21-15-3-2-4-16(13-15)22-19(26)24-11-9-23(10-12-24)17-5-7-20-8-6-17/h2-8,13H,9-12,14H2,1H3,(H,21,25)(H,22,26)
• InChIKey: CRNBAPDCWSDSGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methoxyacetamido)phenyl]-4-(pyridin-4-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-[3-(2-methoxyacetamido)phenyl]-4-(pyridin-4-yl)piperazine-1-carboxamide
• Synonyms: N-{3-[(methoxyacetyl)amino]phenyl}-4-pyridin-4-ylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.615402
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.074011706
• LogD (pH = 7.4): 0.074298464
• Log P: 0.908919
• Molar Refractivity: 105.0992 cm^3
• Polarizability: 38.409595 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.38
• LOG S: -2.22
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5