2,2-dimethyl-N-{1-[1-(2-phenoxypropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase ID: 466511
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(Oc2ccccc2)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(Oc1ccccc1)C)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C22H30N4O3/c1-16(29-18-8-6-5-7-9-18)20(27)25-14-11-17(12-15-25)26-19(10-13-23-26)24-21(28)22(2,3)4/h5-10,13,16-17H,11-12,14-15H2,1-4H3,(H,24,28)
• InChIKey: DXGUYIRUAKUUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.866938
• LogD (pH = 7.4): 2.8670106
• Log P: 2.867012
• Molar Refractivity: 122.9584 cm^3
• Polarizability: 43.033188 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.07
• LOG S: -5.01
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6