1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 658361
• Molecular Formular: C15H28N2O3
• Molecular Mass: 284.39442
• Monoisotopic Mass: 284.20999277
• SMILES: N1(C(=O)CN2CCCC2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CN1CCCC1
• InChI: InChI=1S/C15H28N2O3/c1-14(2)11-17(9-6-15(14,19)12-20-3)13(18)10-16-7-4-5-8-16/h19H,4-12H2,1-3H3/t15-/m1/s1
• InChIKey: WQHNBRSVFGEMSH-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• Synonyms: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(1-pyrrolidinylacetyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.546768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4657466
• LogD (pH = 7.4): -0.72007424
• Log P: -0.1191123
• Molar Refractivity: 78.646 cm^3
• Polarizability: 30.957794 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -2.05
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4