N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase ID: 709636
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C1CN(C2CCOCC2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H32N4O2/c1-14-18(15(2)22-21-14)6-3-9-20-19(24)16-5-4-10-23(13-16)17-7-11-25-12-8-17/h16-17H,3-13H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: AQMWUNMVOJZWFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.100046
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.571736
• LogD (pH = 7.4): -1.6438901
• Log P: 0.8899256
• Molar Refractivity: 100.8076 cm^3
• Polarizability: 38.414116 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.09
• LOG S: -4.38
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6