N-(3-methoxyphenyl)-3-{1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase ID: 573859
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1)C(Cn1nccc1)C
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C22H30N4O3/c1-17(16-26-12-4-11-23-26)22(28)25-13-9-18(10-14-25)7-8-21(27)24-19-5-3-6-20(15-19)29-2/h3-6,11-12,15,17-18H,7-10,13-14,16H2,1-2H3,(H,24,27)
• InChIKey: SMOGOWZAZWFTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-3-{1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-3-{1-[2-methyl-3-(pyrazol-1-yl)propanoyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-methoxyphenyl)-3-{1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.282275
• LogD (pH = 7.4): 2.2824073
• Log P: 2.2824092
• Molar Refractivity: 124.234 cm^3
• Polarizability: 43.030895 Å^3
• Polar Surface Area: 76.46 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: 2.13
• LOG S: -4.57
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7