1-(4-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one

• ChemBase ID: 768435
• Molecular Formular: C23H26ClN3O3
• Molecular Mass: 427.92384
• Monoisotopic Mass: 427.16626939
• SMILES: C1(=O)N(c2ccc(CN3CC(C(=O)c4c(ccc(c4)Cl)OC)CCC3)cc2)CCN1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1ccc(cc1)N1CCNC1=O)Cl
• InChI: InChI=1S/C23H26ClN3O3/c1-30-21-9-6-18(24)13-20(21)22(28)17-3-2-11-26(15-17)14-16-4-7-19(8-5-16)27-12-10-25-23(27)29/h4-9,13,17H,2-3,10-12,14-15H2,1H3,(H,25,29)
• InChIKey: YSEJPAZSUAVCGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(4-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one
• Synonyms: 1-(4-{[3-(5-chloro-2-methoxybenzoyl)-1-piperidinyl]methyl}phenyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.401352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.938072
• LogD (pH = 7.4): 2.6561754
• Log P: 3.1646552
• Molar Refractivity: 117.497 cm^3
• Polarizability: 45.175102 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -5.67
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5