1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-4-(morpholin-4-yl)butan-1-one

• ChemBase ID: 756283
• Molecular Formular: C18H32N2O3
• Molecular Mass: 324.45828
• Monoisotopic Mass: 324.24129289
• SMILES: N1(C(=O)CCCN2CCOCC2)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCC1)CCCN1CCOCC1
• InChI: InChI=1S/C18H32N2O3/c1-15-14-20(9-7-18(15,22)16-4-2-5-16)17(21)6-3-8-19-10-12-23-13-11-19/h15-16,22H,2-14H2,1H3/t15-,18+/m1/s1
• InChIKey: YYCRRYOBRMGFHL-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• Synonyms: (3R*,4R*)-4-cyclobutyl-3-methyl-1-[4-(4-morpholinyl)butanoyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279479
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1362059
• LogD (pH = 7.4): 0.3510896
• Log P: 0.5620336
• Molar Refractivity: 90.7905 cm^3
• Polarizability: 35.74861 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.55
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5