3-methyl-1-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}butan-1-ol

• ChemBase ID: 338423
• Molecular Formular: C16H29N3O2
• Molecular Mass: 295.42036
• Monoisotopic Mass: 295.22597718
• SMILES: n1c(onc1CCC)CN1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C16H29N3O2/c1-4-5-15-17-16(21-18-15)11-19-8-6-13(7-9-19)14(20)10-12(2)3/h12-14,20H,4-11H2,1-3H3
• InChIKey: ATKRELJXCGSLCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}butan-1-ol
• IUPAC Traditional name: 3-methyl-1-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}butan-1-ol
• Synonyms: 3-methyl-1-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4-piperidinyl}-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.938682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5514162
• LogD (pH = 7.4): 2.7765641
• Log P: 2.8747208
• Molar Refractivity: 85.0308 cm^3
• Polarizability: 32.558483 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -2.78
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4