1-(4-{4-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]piperidin-1-yl}phenyl)-5-methylpyrrolidin-2-one

• ChemBase ID: 573299
• Molecular Formular: C23H31N5O
• Molecular Mass: 393.52514
• Monoisotopic Mass: 393.25286064
• SMILES: N1(C(=O)CCC1C)c1ccc(N2CCC(N3CC(n4cncc4)CC3)CC2)cc1
• Canonical SMILES: CC1CCC(=O)N1c1ccc(cc1)N1CCC(CC1)N1CCC(C1)n1cncc1
• InChI: InChI=1S/C23H31N5O/c1-18-2-7-23(29)28(18)21-5-3-19(4-6-21)25-12-8-20(9-13-25)26-14-10-22(16-26)27-15-11-24-17-27/h3-6,11,15,17-18,20,22H,2,7-10,12-14,16H2,1H3
• InChIKey: KWCSLOJBJUSRCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{4-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]piperidin-1-yl}phenyl)-5-methylpyrrolidin-2-one
• IUPAC Traditional name: 1-(4-{4-[3-(imidazol-1-yl)pyrrolidin-1-yl]piperidin-1-yl}phenyl)-5-methylpyrrolidin-2-one
• Synonyms: 1-(4-{4-[3-(1H-imidazol-1-yl)-1-pyrrolidinyl]-1-piperidinyl}phenyl)-5-methyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9768939
• LogD (pH = 7.4): -0.4277601
• Log P: 1.7085791
• Molar Refractivity: 115.7378 cm^3
• Polarizability: 44.112274 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -4.24
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4