1-(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)azepane

• ChemBase ID: 363248
• Molecular Formular: C18H31N3O
• Molecular Mass: 305.45824
• Monoisotopic Mass: 305.24671263
• SMILES: n1c(occ1CN1CCC(N2CCCCCC2)CC1)C(C)C
• Canonical SMILES: CC(c1occ(n1)CN1CCC(CC1)N1CCCCCC1)C
• InChI: InChI=1S/C18H31N3O/c1-15(2)18-19-16(14-22-18)13-20-11-7-17(8-12-20)21-9-5-3-4-6-10-21/h14-15,17H,3-13H2,1-2H3
• InChIKey: HMULHQBBNFECJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)azepane
• IUPAC Traditional name: 1-{1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}azepane
• Synonyms: 1-{1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0804033
• LogD (pH = 7.4): -0.43618825
• Log P: 2.6263337
• Molar Refractivity: 90.6241 cm^3
• Polarizability: 35.44717 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.74
• LOG S: -2.76
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4