N-(2,4-dimethoxyphenyl)-3-{1-[3-(pyrazin-2-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase ID: 733138
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: N1(C(=O)CCc2nccnc2)CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C23H30N4O4/c1-30-19-5-6-20(21(15-19)31-2)26-22(28)7-3-17-9-13-27(14-10-17)23(29)8-4-18-16-24-11-12-25-18/h5-6,11-12,15-17H,3-4,7-10,13-14H2,1-2H3,(H,26,28)
• InChIKey: PEGNJVFJEWFTGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-{1-[3-(pyrazin-2-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-{1-[3-(pyrazin-2-yl)propanoyl]piperidin-4-yl}propanamide
• Synonyms: N-(2,4-dimethoxyphenyl)-3-{1-[3-(2-pyrazinyl)propanoyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809385
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9597789
• LogD (pH = 7.4): 0.9597819
• Log P: 0.95978355
• Molar Refractivity: 117.6063 cm^3
• Polarizability: 45.119057 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.12
• LOG S: -4.01
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 7