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

• ChemBase ID: 585454
• Molecular Formular: C18H32N4O
• Molecular Mass: 320.47288
• Monoisotopic Mass: 320.25761166
• SMILES: n1n(c(c(c1C)CCNC(=O)CCC1N(C)CCCC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)CCC1CCCCN1C)C
• InChI: InChI=1S/C18H32N4O/c1-5-22-15(3)17(14(2)20-22)11-12-19-18(23)10-9-16-8-6-7-13-21(16)4/h16H,5-13H2,1-4H3,(H,19,23)
• InChIKey: MWPDJVRLYCYSCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.021334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7406106
• LogD (pH = 7.4): -0.46114314
• Log P: 1.6494272
• Molar Refractivity: 106.819 cm^3
• Polarizability: 36.523006 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -3.14
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7