1-[(2,2-dimethyloxan-4-yl)methyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 560456
• Molecular Formular: C18H31N3O
• Molecular Mass: 305.45824
• Monoisotopic Mass: 305.24671263
• SMILES: n1(nccc1)CCC1CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: CC1(C)OCCC(C1)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C18H31N3O/c1-18(2)14-17(7-13-22-18)15-20-10-4-16(5-11-20)6-12-21-9-3-8-19-21/h3,8-9,16-17H,4-7,10-15H2,1-2H3
• InChIKey: HZMHCUHLRDSLJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1059972
• LogD (pH = 7.4): -0.4266426
• Log P: 2.374066
• Molar Refractivity: 102.259 cm^3
• Polarizability: 35.443035 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -2.73
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5