1-{2-[1-(2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase ID: 467298
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: C(=O)(C1c2c(CC1)cccc2)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C21H28N2O2/c24-20-6-3-12-22(20)13-9-16-10-14-23(15-11-16)21(25)19-8-7-17-4-1-2-5-18(17)19/h1-2,4-5,16,19H,3,6-15H2
• InChIKey: YZLHRFRVJJXVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[1-(2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[1-(2,3-dihydro-1H-inden-1-ylcarbonyl)-4-piperidinyl]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0
• Log P: 2.3
• LOG S: -3.65

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1520042
• LogD (pH = 7.4): 2.1520045
• Log P: 2.1520045
• Molar Refractivity: 98.9083 cm^3
• Polarizability: 38.17637 Å^3
• Polar Surface Area: 40.62 Å^2