N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 694794
• Molecular Formular: C17H30N4O
• Molecular Mass: 306.4463
• Monoisotopic Mass: 306.2419616
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)NCCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H30N4O/c1-12(2)21-10-7-15(8-11-21)17(22)18-9-5-6-16-13(3)19-20-14(16)4/h12,15H,5-11H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: RKHVGTHSJOQCFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.127776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8315932
• LogD (pH = 7.4): -0.51173997
• Log P: 1.546215
• Molar Refractivity: 91.6535 cm^3
• Polarizability: 34.7623 Å^3
• Polar Surface Area: 61.02 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.07
• LOG S: -3.2
• Polar Surface Area: 61.02 Å^2