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

• ChemBase ID: 671159
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: N1(C(=O)CCc2nccnc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C23H30N4O3/c1-17-14-20(30-2)7-8-21(17)26-22(28)9-5-18-4-3-13-27(16-18)23(29)10-6-19-15-24-11-12-25-19/h7-8,11-12,14-15,18H,3-6,9-10,13,16H2,1-2H3,(H,26,28)
• InChIKey: APBVCJSQFARXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7088252
• LogD (pH = 7.4): 1.7088299
• Log P: 1.70883
• Molar Refractivity: 116.1073 cm^3
• Polarizability: 44.350277 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.53
• LOG S: -4.63
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7