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

• ChemBase ID: 360132
• Molecular Formular: C17H27ClN4O3
• Molecular Mass: 370.87428
• Monoisotopic Mass: 370.17716842
• SMILES: n1n(c(c(c1C)Cl)C)CCCNC(=O)C1CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C17H27ClN4O3/c1-12-16(18)13(2)22(20-12)9-5-7-19-17(24)14-6-4-8-21(10-14)15(23)11-25-3/h14H,4-11H2,1-3H3,(H,19,24)
• InChIKey: DQJSWYBYSNBYAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.899597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11266284
• LogD (pH = 7.4): 0.11320374
• Log P: 0.113210656
• Molar Refractivity: 108.0633 cm^3
• Polarizability: 37.125706 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.91
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7