(4S)-4-(methoxymethyl)-3,3-dimethyl-1-(oxane-4-carbonyl)piperidin-4-ol

• ChemBase ID: 583215
• Molecular Formular: C15H27NO4
• Molecular Mass: 285.37918
• Monoisotopic Mass: 285.19400835
• SMILES: N1(C(=O)C2CCOCC2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)C1CCOCC1
• InChI: InChI=1S/C15H27NO4/c1-14(2)10-16(7-6-15(14,18)11-19-3)13(17)12-4-8-20-9-5-12/h12,18H,4-11H2,1-3H3/t15-/m1/s1
• InChIKey: XCWPKFASERJWIC-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(oxane-4-carbonyl)piperidin-4-ol
• IUPAC Traditional name: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(oxane-4-carbonyl)piperidin-4-ol
• Synonyms: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.546769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.004595219
• LogD (pH = 7.4): 0.0045971996
• Log P: 0.004597538
• Molar Refractivity: 76.4267 cm^3
• Polarizability: 30.145306 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.39
• LOG S: -1.61
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3