5-{1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione

• ChemBase ID: 390536
• Molecular Formular: C27H37FN4O3
• Molecular Mass: 484.6060832
• Monoisotopic Mass: 484.28496928
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2c(F)cccc2)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)/C=C/c1ccccc1F
• InChI: InChI=1S/C27H37FN4O3/c1-3-15-27(25(34)32(26(35)29-27)19-14-22-8-6-16-30(22)2)21-12-17-31(18-13-21)24(33)11-10-20-7-4-5-9-23(20)28/h4-5,7,9-11,21-22H,3,6,8,12-19H2,1-2H3,(H,29,35)/b11-10+
• InChIKey: KIHGJCMJORNRQZ-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• Synonyms: 5-{1-[(2E)-3-(2-fluorophenyl)-2-propenoyl]-4-piperidinyl}-3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-propyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.574343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.046856746
• LogD (pH = 7.4): 1.5539742
• Log P: 3.1458728
• Molar Refractivity: 134.795 cm^3
• Polarizability: 51.473717 Å^3
• Polar Surface Area: 72.96 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: 3.22
• LOG S: -5.72
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6