1-(3-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-3-oxopropyl)piperidin-2-one

• ChemBase ID: 505608
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: N1(C(=O)CCN2C(=O)CCCC2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)CCN1CCCCC1=O
• InChI: InChI=1S/C22H32N2O2/c1-18-7-2-3-9-20(18)12-11-19-8-6-15-24(17-19)22(26)13-16-23-14-5-4-10-21(23)25/h2-3,7,9,19H,4-6,8,10-17H2,1H3
• InChIKey: WZBALHMTKWPPFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-3-oxopropyl)piperidin-2-one
• IUPAC Traditional name: 1-(3-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-3-oxopropyl)piperidin-2-one
• Synonyms: 1-(3-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}-3-oxopropyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1957424
• LogD (pH = 7.4): 3.1957426
• Log P: 3.1957426
• Molar Refractivity: 105.107 cm^3
• Polarizability: 40.59943 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.85
• LOG S: -3.49
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6