N-[3-(dimethylcarbamoyl)-4-methoxyphenyl]-4-(pyridin-3-yl)piperazine-1-carboxamide

• ChemBase ID: 570178
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(C(=O)N(C)C)cc(NC(=O)N2CCN(CC2)c2cnccc2)ccc1OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C20H25N5O3/c1-23(2)19(26)17-13-15(6-7-18(17)28-3)22-20(27)25-11-9-24(10-12-25)16-5-4-8-21-14-16/h4-8,13-14H,9-12H2,1-3H3,(H,22,27)
• InChIKey: ASIDEXHYIBURMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylcarbamoyl)-4-methoxyphenyl]-4-(pyridin-3-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-[3-(dimethylcarbamoyl)-4-methoxyphenyl]-4-(pyridin-3-yl)piperazine-1-carboxamide
• Synonyms: N-{3-[(dimethylamino)carbonyl]-4-methoxyphenyl}-4-pyridin-3-ylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.640836
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6978777
• LogD (pH = 7.4): 0.979934
• Log P: 0.9856513
• Molar Refractivity: 109.1178 cm^3
• Polarizability: 40.033806 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.18
• LOG S: -3.15
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4