N3,N3-diethyl-N1-[3-(1H-pyrazol-5-yl)phenyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 744167
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C(=O)(N1CC(C(=O)N(CC)CC)CCC1)Nc1cc(c2[nH]ncc2)ccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)Nc1cccc(c1)c1ccn[nH]1)CC
• InChI: InChI=1S/C20H27N5O2/c1-3-24(4-2)19(26)16-8-6-12-25(14-16)20(27)22-17-9-5-7-15(13-17)18-10-11-21-23-18/h5,7,9-11,13,16H,3-4,6,8,12,14H2,1-2H3,(H,21,23)(H,22,27)
• InChIKey: HNGSGIFQSZYCIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3,N3-diethyl-N1-[3-(1H-pyrazol-5-yl)phenyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3,N3-diethyl-N1-[3-(2H-pyrazol-3-yl)phenyl]piperidine-1,3-dicarboxamide
• Synonyms: N~3~,N~3~-diethyl-N~1~-[3-(1H-pyrazol-5-yl)phenyl]piperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9149475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7790594
• LogD (pH = 7.4): 1.7792019
• Log P: 1.7792168
• Molar Refractivity: 107.4329 cm^3
• Polarizability: 41.142483 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -3.22
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5