1-(4-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one

• ChemBase ID: 560384
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: C1(=O)N(c2ccc(CC(=O)N3CC(c4c(C)cccc4)CCC3)cc2)CCN1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C23H27N3O2/c1-17-5-2-3-7-21(17)19-6-4-13-25(16-19)22(27)15-18-8-10-20(11-9-18)26-14-12-24-23(26)28/h2-3,5,7-11,19H,4,6,12-16H2,1H3,(H,24,28)
• InChIKey: XJMHJHWOWNBHNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(4-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• Synonyms: 1-(4-{2-[3-(2-methylphenyl)-1-piperidinyl]-2-oxoethyl}phenyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.93435
• LogD (pH = 7.4): 2.93435
• Log P: 2.93435
• Molar Refractivity: 110.3143 cm^3
• Polarizability: 42.179848 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.73
• LOG S: -4.28
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4