2-(3-methoxypropyl)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 735431
• Molecular Formular: C17H29N3O2
• Molecular Mass: 307.43106
• Monoisotopic Mass: 307.22597718
• SMILES: c1(C(=O)N2C(CCCOC)CCCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCCC1CCCOC)C
• InChI: InChI=1S/C17H29N3O2/c1-4-10-19-13-16(14(2)18-19)17(21)20-11-6-5-8-15(20)9-7-12-22-3/h13,15H,4-12H2,1-3H3
• InChIKey: IDINGHUWPANHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 2-(3-methoxypropyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidine
• Synonyms: 2-(3-methoxypropyl)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.150145
• LogD (pH = 7.4): 2.1502771
• Log P: 2.1502788
• Molar Refractivity: 100.063 cm^3
• Polarizability: 33.7231 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.69
• LOG S: -2.88
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7