1-{3-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}azepan-2-one

• ChemBase ID: 555221
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1(C(=O)CCN2C(=O)CCCCC2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)CCN1CCCCCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-22(27)12-15-24(17-19(22)16-18-8-4-2-5-9-18)21(26)11-14-23-13-7-3-6-10-20(23)25/h2,4-5,8-9,19,27H,3,6-7,10-17H2,1H3/t19-,22+/m0/s1
• InChIKey: XYQBBCXZMZDEPE-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}azepan-2-one
• IUPAC Traditional name: 1-{3-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}azepan-2-one
• Synonyms: 1-{3-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696482
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5449418
• LogD (pH = 7.4): 1.5449421
• Log P: 1.5449421
• Molar Refractivity: 106.2311 cm^3
• Polarizability: 41.37154 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -4.18
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5