N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 743654
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)c1c[nH]nc1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C21H28N4O4/c1-28-18-7-6-16(19(10-18)29-2)11-22-20(26)8-5-15-4-3-9-25(14-15)21(27)17-12-23-24-13-17/h6-7,10,12-13,15H,3-5,8-9,11,14H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: KQMRUHNXXZVVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-[1-(1H-pyrazol-4-ylcarbonyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.972828
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1854873
• LogD (pH = 7.4): 1.1843694
• Log P: 1.1855208
• Molar Refractivity: 110.3561 cm^3
• Polarizability: 41.691734 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.32
• LOG S: -3.7
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 8