1-{4-oxo-4-[3-(2-phenylethyl)piperidin-1-yl]butyl}piperidin-2-one

• ChemBase ID: 684175
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: N1(C(=O)CCCN2C(=O)CCCC2)CC(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1)CCCN1CCCCC1=O
• InChI: InChI=1S/C22H32N2O2/c25-21-11-4-5-15-23(21)16-7-12-22(26)24-17-6-10-20(18-24)14-13-19-8-2-1-3-9-19/h1-3,8-9,20H,4-7,10-18H2
• InChIKey: ZYFLMILMJPLQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-oxo-4-[3-(2-phenylethyl)piperidin-1-yl]butyl}piperidin-2-one
• IUPAC Traditional name: 1-{4-oxo-4-[3-(2-phenylethyl)piperidin-1-yl]butyl}piperidin-2-one
• Synonyms: 1-{4-oxo-4-[3-(2-phenylethyl)-1-piperidinyl]butyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.970982
• LogD (pH = 7.4): 2.9709826
• Log P: 2.9709826
• Molar Refractivity: 104.8208 cm^3
• Polarizability: 40.67745 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.41
• LOG S: -3.68
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7