4-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}imidazolidin-2-one

• ChemBase ID: 791728
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: C1(C(=O)N2CCC(CC2)Oc2ccc(C(=O)N3CCCC3)cc2)NC(=O)NC1
• Canonical SMILES: O=C(C1CNC(=O)N1)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H26N4O4/c25-18(23-9-1-2-10-23)14-3-5-15(6-4-14)28-16-7-11-24(12-8-16)19(26)17-13-21-20(27)22-17/h3-6,16-17H,1-2,7-13H2,(H2,21,22,27)
• InChIKey: ZLPKJDUAZVHUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}imidazolidin-2-one
• IUPAC Traditional name: 4-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}imidazolidin-2-one
• Synonyms: 4-({4-[4-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}carbonyl)imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.970554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40165663
• LogD (pH = 7.4): -0.4016575
• Log P: -0.40165645
• Molar Refractivity: 102.8095 cm^3
• Polarizability: 39.210297 Å^3
• Polar Surface Area: 90.98 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: -0.22
• LOG S: -3.14
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4