1-{1-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]piperidin-4-yl}piperidin-3-ol

• ChemBase ID: 367428
• Molecular Formular: C17H29N3O2
• Molecular Mass: 307.43106
• Monoisotopic Mass: 307.22597718
• SMILES: c1(c(onc1C)C)CCN1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)CCc1c(C)noc1C
• InChI: InChI=1S/C17H29N3O2/c1-13-17(14(2)22-18-13)7-11-19-9-5-15(6-10-19)20-8-3-4-16(21)12-20/h15-16,21H,3-12H2,1-2H3
• InChIKey: NPCQKEVSNAAEFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]piperidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{1-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]piperidin-4-yl}piperidin-3-ol
• Synonyms: 1'-[2-(3,5-dimethyl-4-isoxazolyl)ethyl]-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8683817
• LogD (pH = 7.4): -1.7851923
• Log P: 0.7010493
• Molar Refractivity: 89.4935 cm^3
• Polarizability: 34.072548 Å^3
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.43
• LOG S: -1.66
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 4