1-(3-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase ID: 708217
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)c1cc(N2C(=O)NCC2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C20H25N5O2/c26-19(16-4-3-6-18(14-16)25-13-9-22-20(25)27)24-10-2-1-5-17(24)7-11-23-12-8-21-15-23/h3-4,6,8,12,14-15,17H,1-2,5,7,9-11,13H2,(H,22,27)
• InChIKey: JJMQBKAUVMEUKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43581274
• LogD (pH = 7.4): 0.8999852
• Log P: 0.96864015
• Molar Refractivity: 103.1312 cm^3
• Polarizability: 38.871548 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.37
• LOG S: -2.87
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5