1-ethyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylpiperidine-3-carboxamide

• ChemBase ID: 360450
• Molecular Formular: C18H32N4O
• Molecular Mass: 320.47288
• Monoisotopic Mass: 320.25761166
• SMILES: n1n(c(c(c1C)CCNC(=O)C1(CN(CCC1)CC)C)C)CC
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H32N4O/c1-6-21-12-8-10-18(5,13-21)17(23)19-11-9-16-14(3)20-22(7-2)15(16)4/h6-13H2,1-5H3,(H,19,23)
• InChIKey: SSCDUNOVYSNPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-methylpiperidine-3-carboxamide
• Synonyms: 1-ethyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.895438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5554317
• LogD (pH = 7.4): -0.44763148
• Log P: 1.877477
• Molar Refractivity: 106.9453 cm^3
• Polarizability: 36.523006 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -3.45
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6