1-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}azepan-2-one

• ChemBase ID: 488758
• Molecular Formular: C19H32N2O4
• Molecular Mass: 352.46838
• Monoisotopic Mass: 352.23620751
• SMILES: N1(C(=O)CN2C(=O)CCCCC2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CN1CCCCCC1=O
• InChI: InChI=1S/C19H32N2O4/c1-15-13-21(10-8-19(15,24)16-6-11-25-12-7-16)18(23)14-20-9-4-2-3-5-17(20)22/h15-16,24H,2-14H2,1H3/t15-,19+/m1/s1
• InChIKey: ALBOVIIQAXHSLN-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}azepan-2-one
• IUPAC Traditional name: 1-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}azepan-2-one
• Synonyms: 1-{2-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]-2-oxoethyl}-2-azepanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20546442
• LogD (pH = 7.4): -0.20546442
• Log P: -0.20546436
• Molar Refractivity: 95.3806 cm^3
• Polarizability: 37.301556 Å^3
• Polar Surface Area: 70.08 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: 0.8
• LOG S: -2.45
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3