4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 602036
• Molecular Formular: C17H30N4O
• Molecular Mass: 306.4463
• Monoisotopic Mass: 306.2419616
• SMILES: c1(cn(nc1)CC)CN1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C17H30N4O/c1-2-21-13-16(11-18-21)12-20-9-6-10-22-17(15-20)14-19-7-4-3-5-8-19/h11,13,17H,2-10,12,14-15H2,1H3
• InChIKey: OZRPXOPKGREJNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-[(1-ethylpyrazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5770156
• LogD (pH = 7.4): -0.29138952
• Log P: 1.4695476
• Molar Refractivity: 102.0239 cm^3
• Polarizability: 35.121704 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -2.31
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5