[3-(3-methylbut-2-en-1-yl)-1-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-3-yl]methanol

• ChemBase ID: 346486
• Molecular Formular: C17H29N3O2
• Molecular Mass: 307.43106
• Monoisotopic Mass: 307.22597718
• SMILES: n1c(oc(n1)CN1CC(CC=C(C)C)(CO)CCC1)C(C)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1nnc(o1)C(C)C)CC=C(C)C
• InChI: InChI=1S/C17H29N3O2/c1-13(2)6-8-17(12-21)7-5-9-20(11-17)10-15-18-19-16(22-15)14(3)4/h6,14,21H,5,7-12H2,1-4H3
• InChIKey: OJGPNBKQUOWCTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-methylbut-2-en-1-yl)-1-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-3-yl]methanol
• IUPAC Traditional name: {1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• Synonyms: [1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36811674
• LogD (pH = 7.4): 1.722105
• Log P: 1.8635498
• Molar Refractivity: 90.4834 cm^3
• Polarizability: 34.154724 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -2.99
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 6