1-{3-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase ID: 330388
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C23H25N3O4/c1-30-20-9-3-5-16(14-20)21(27)18-7-4-11-25(15-18)22(28)17-6-2-8-19(13-17)26-12-10-24-23(26)29/h2-3,5-6,8-9,13-14,18H,4,7,10-12,15H2,1H3,(H,24,29)
• InChIKey: WRYIVPVQUDUABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{3-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• Synonyms: 1-(3-{[3-(3-methoxybenzoyl)-1-piperidinyl]carbonyl}phenyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.917206
• LogD (pH = 7.4): 1.9172062
• Log P: 1.9172062
• Molar Refractivity: 113.0213 cm^3
• Polarizability: 42.788437 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -4.91
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4