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

• ChemBase ID: 536153
• Molecular Formular: C26H25N3O3
• Molecular Mass: 427.495
• Monoisotopic Mass: 427.18959168
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C26H25N3O3/c30-24(23-12-4-7-18-6-1-2-11-22(18)23)20-9-5-14-28(17-20)25(31)19-8-3-10-21(16-19)29-15-13-27-26(29)32/h1-4,6-8,10-12,16,20H,5,9,13-15,17H2,(H,27,32)
• InChIKey: DSZIVKHBSWEICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.486127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.064354
• LogD (pH = 7.4): 3.0643542
• Log P: 3.0643542
• Molar Refractivity: 123.0083 cm^3
• Polarizability: 47.761562 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -6.01
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4