N-(3,5-dimethoxyphenyl)-3-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 632551
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(cc(c3)OC)OC)CCC2)n(ncc1)C
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)c2ccnn2C)cc(c1)OC
• InChI: InChI=1S/C21H28N4O4/c1-24-19(8-9-22-24)21(27)25-10-4-5-15(14-25)6-7-20(26)23-16-11-17(28-2)13-18(12-16)29-3/h8-9,11-13,15H,4-7,10,14H2,1-3H3,(H,23,26)
• InChIKey: FVFWFYMALTYOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-{1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5222784
• LogD (pH = 7.4): 1.5222927
• Log P: 1.5222933
• Molar Refractivity: 122.3954 cm^3
• Polarizability: 41.6068 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -5.09
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5