3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase ID: 458491
• Molecular Formular: C26H33FN4O4
• Molecular Mass: 484.5630232
• Monoisotopic Mass: 484.24858378
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)c2c(cco2)C)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1occc1C)C
• InChI: InChI=1S/C26H33FN4O4/c1-18-10-15-35-22(18)23(32)30-13-8-20(9-14-30)26(17-19-6-4-7-21(27)16-19)24(33)31(25(34)28-26)12-5-11-29(2)3/h4,6-7,10,15-16,20H,5,8-9,11-14,17H2,1-3H3,(H,28,34)
• InChIKey: ZKYHBHDTJDBOHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• Synonyms: 3-[3-(dimethylamino)propyl]-5-(3-fluorobenzyl)-5-[1-(3-methyl-2-furoyl)-4-piperidinyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.88550436
• LogD (pH = 7.4): 0.5461344
• Log P: 2.2761059
• Molar Refractivity: 130.7642 cm^3
• Polarizability: 49.38189 Å^3
• Polar Surface Area: 86.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -5.04
• Polar Surface Area: 86.1 Å^2
• Rotatable Bonds: 7