(3R,4R)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 721526
• Molecular Formular: C17H29N3O3
• Molecular Mass: 323.43046
• Monoisotopic Mass: 323.2208918
• SMILES: n1c(noc1C1CCCC1)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H29N3O3/c1-13-11-20(9-7-17(13,21)8-10-22-2)12-15-18-16(23-19-15)14-5-3-4-6-14/h13-14,21H,3-12H2,1-2H3/t13-,17-/m1/s1
• InChIKey: OJTNOBCCGKPBJB-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405613
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7965916
• LogD (pH = 7.4): 1.5174296
• Log P: 1.5416982
• Molar Refractivity: 89.7086 cm^3
• Polarizability: 34.385532 Å^3
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.16
• LOG S: -1.54
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 6