3-methyl-N-{1-[1-(3-phenoxypropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

• ChemBase ID: 790610
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCOc2ccccc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C22H30N4O3/c1-17(2)16-21(27)24-20-8-12-23-26(20)18-9-13-25(14-10-18)22(28)11-15-29-19-6-4-3-5-7-19/h3-8,12,17-18H,9-11,13-16H2,1-2H3,(H,24,27)
• InChIKey: NFXJMGLQZHHRRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{1-[1-(3-phenoxypropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC Traditional name: 3-methyl-N-{2-[1-(3-phenoxypropanoyl)piperidin-4-yl]pyrazol-3-yl}butanamide
• Synonyms: 3-methyl-N-{1-[1-(3-phenoxypropanoyl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5198145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.167773
• LogD (pH = 7.4): 2.1678464
• Log P: 2.1678476
• Molar Refractivity: 123.238 cm^3
• Polarizability: 43.03379 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: 2.26
• LOG S: -5.64
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7