N-{1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-4-yl}-3-phenoxypropanamide

• ChemBase ID: 560938
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: C(=O)(N1C(CC)CCCC1)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• Canonical SMILES: CCC1CCCCN1C(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-2-18-8-6-7-12-25(18)21(27)16-24-15-17(14-22-24)23-20(26)11-13-28-19-9-4-3-5-10-19/h3-5,9-10,14-15,18H,2,6-8,11-13,16H2,1H3,(H,23,26)
• InChIKey: KXPSLKLHYZOPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-4-yl}-3-phenoxypropanamide
• IUPAC Traditional name: N-{1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl}-3-phenoxypropanamide
• Synonyms: N-{1-[2-(2-ethyl-1-piperidinyl)-2-oxoethyl]-1H-pyrazol-4-yl}-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3005717
• LogD (pH = 7.4): 2.3005712
• Log P: 2.3005888
• Molar Refractivity: 119.2709 cm^3
• Polarizability: 41.194267 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: 3.1
• LOG S: -4.97
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7