1-{4-[2-(4-{2-[(4-fluorophenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-oxoethyl]phenyl}imidazolidin-2-one

• ChemBase ID: 466108
• Molecular Formular: C29H29FN6O2
• Molecular Mass: 512.5779632
• Monoisotopic Mass: 512.23360242
• SMILES: n1(c(nc2c1nccc2)Cc1ccc(F)cc1)C1CCN(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)Cc1nc2c(n1C1CCN(CC1)C(=O)Cc1ccc(cc1)N1CCNC1=O)nccc2
• InChI: InChI=1S/C29H29FN6O2/c30-22-7-3-20(4-8-22)18-26-33-25-2-1-13-31-28(25)36(26)24-11-15-34(16-12-24)27(37)19-21-5-9-23(10-6-21)35-17-14-32-29(35)38/h1-10,13,24H,11-12,14-19H2,(H,32,38)
• InChIKey: LVVGNNOTTOTZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(4-{2-[(4-fluorophenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-oxoethyl]phenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{4-[2-(4-{2-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-oxoethyl]phenyl}imidazolidin-2-one
• Synonyms: 1-[4-(2-{4-[2-(4-fluorobenzyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-piperidinyl}-2-oxoethyl)phenyl]-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6409614
• LogD (pH = 7.4): 2.6414917
• Log P: 2.6414986
• Molar Refractivity: 141.0674 cm^3
• Polarizability: 54.19351 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.63
• LOG S: -7.29
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 6