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

• ChemBase ID: 479652
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(c2nccnc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C20H26N4O2/c1-15-12-17(26-2)6-7-18(15)23-20(25)8-5-16-4-3-11-24(14-16)19-13-21-9-10-22-19/h6-7,9-10,12-13,16H,3-5,8,11,14H2,1-2H3,(H,23,25)
• InChIKey: RKQXTYTVCILSLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8145761
• LogD (pH = 7.4): 2.8146875
• Log P: 2.814689
• Molar Refractivity: 103.749 cm^3
• Polarizability: 38.752506 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -5.19
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5