5-[(4-fluorophenyl)methyl]-5-{1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase ID: 823802
• Molecular Formular: C27H29F2N3O4
• Molecular Mass: 497.5336664
• Monoisotopic Mass: 497.21261286
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2c(F)cccc2)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)C(=O)/C=C/c1ccccc1F
• InChI: InChI=1S/C27H29F2N3O4/c1-36-17-16-32-25(34)27(30-26(32)35,18-19-6-9-22(28)10-7-19)21-12-14-31(15-13-21)24(33)11-8-20-4-2-3-5-23(20)29/h2-11,21H,12-18H2,1H3,(H,30,35)/b11-8+
• InChIKey: PPIXUQDOHOOLPL-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-fluorophenyl)methyl]-5-{1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-3-(2-methoxyethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[(4-fluorophenyl)methyl]-5-{1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-3-(2-methoxyethyl)imidazolidine-2,4-dione
• Synonyms: 5-(4-fluorobenzyl)-5-{1-[(2E)-3-(2-fluorophenyl)-2-propenoyl]-4-piperidinyl}-3-(2-methoxyethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.676555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.386662
• LogD (pH = 7.4): 3.3864386
• Log P: 3.3866656
• Molar Refractivity: 131.4532 cm^3
• Polarizability: 49.634922 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -5.63
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7