1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(piperidin-1-yl)piperidine

• ChemBase ID: 353906
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: c1(C(=O)N2CCC(N3CCCCC3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C18H30N4O/c1-3-9-22-15(2)17(14-19-22)18(23)21-12-7-16(8-13-21)20-10-5-4-6-11-20/h14,16H,3-13H2,1-2H3
• InChIKey: ZWWBBCNOUFCLCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(piperidin-1-yl)piperidine
• IUPAC Traditional name: 1-(5-methyl-1-propylpyrazole-4-carbonyl)-4-(piperidin-1-yl)piperidine
• Synonyms: 1'-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1,4'-bipiperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 1.92
• LOG S: -3.16

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7402078
• LogD (pH = 7.4): -0.48785365
• Log P: 1.6551622
• Molar Refractivity: 105.8486 cm^3
• Polarizability: 35.665794 Å^3
• Polar Surface Area: 41.37 Å^2