N-(1-methoxypropan-2-yl)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide

• ChemBase ID: 766225
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCC(C(=O)NC(COC)C)CC1
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)Cc1cn(nc1C)CC=C)C
• InChI: InChI=1S/C18H30N4O2/c1-5-8-22-12-17(15(3)20-22)11-21-9-6-16(7-10-21)18(23)19-14(2)13-24-4/h5,12,14,16H,1,6-11,13H2,2-4H3,(H,19,23)
• InChIKey: LKKFDRDOLWMNPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methoxypropan-2-yl)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: N-(1-methoxypropan-2-yl)-1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidine-4-carboxamide
• Synonyms: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxy-1-methylethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.393265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6487328
• LogD (pH = 7.4): 0.12339525
• Log P: 1.0645663
• Molar Refractivity: 107.8214 cm^3
• Polarizability: 37.13252 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -2.05
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8