1-[3-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)phenyl]imidazolidin-2-one

• ChemBase ID: 375329
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)ccc1
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)C(=O)c1cccc(c1)N1CCNC1=O)C
• InChI: InChI=1S/C24H30N4O2/c1-17(2)18-8-10-20(11-9-18)26-21-6-4-13-27(16-21)23(29)19-5-3-7-22(15-19)28-14-12-25-24(28)30/h3,5,7-11,15,17,21,26H,4,6,12-14,16H2,1-2H3,(H,25,30)
• InChIKey: NIGDCQYTXZNGHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)phenyl]imidazolidin-2-one
• IUPAC Traditional name: 1-(3-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• Synonyms: 1-[3-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)phenyl]-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.976208
• LogD (pH = 7.4): 3.075271
• Log P: 3.076693
• Molar Refractivity: 120.1979 cm^3
• Polarizability: 44.944397 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.52
• LOG S: -6.58
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4