1-(4-{2-oxo-2-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethyl}phenyl)imidazolidin-2-one

• ChemBase ID: 318433
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: C1(=O)N(c2ccc(CC(=O)N3CC(N4Cc5c(CC4)cccc5)CCC3)cc2)CCN1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCc2c(C1)cccc2)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C25H30N4O2/c30-24(16-19-7-9-22(10-8-19)29-15-12-26-25(29)31)28-13-3-6-23(18-28)27-14-11-20-4-1-2-5-21(20)17-27/h1-2,4-5,7-10,23H,3,6,11-18H2,(H,26,31)
• InChIKey: FZXQBWUHYWZLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-oxo-2-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethyl}phenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(4-{2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• Synonyms: 1-(4-{2-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-oxoethyl}phenyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48144102
• LogD (pH = 7.4): 1.2822642
• Log P: 2.3203564
• Molar Refractivity: 121.717 cm^3
• Polarizability: 46.657955 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.43
• LOG S: -4.8
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4