1-(3-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase ID: 517727
• Molecular Formular: C23H26N4O4
• Molecular Mass: 422.47694
• Monoisotopic Mass: 422.19540533
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1CCNC1=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H26N4O4/c28-22(16-3-1-5-19(13-16)27-10-8-24-23(27)29)26-9-2-4-18(15-26)25-17-6-7-20-21(14-17)31-12-11-30-20/h1,3,5-7,13-14,18,25H,2,4,8-12,15H2,(H,24,29)
• InChIKey: CRJKAJVGRLIXID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-{3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• Synonyms: 1-(3-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]carbonyl}phenyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585186
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1715901
• LogD (pH = 7.4): 1.3421412
• Log P: 1.3448163
• Molar Refractivity: 116.9645 cm^3
• Polarizability: 43.838924 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.15
• LOG S: -5.51
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 4