3-[3-(dimethylamino)propyl]-5-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione

• ChemBase ID: 461180
• Molecular Formular: C29H44N4O3
• Molecular Mass: 496.68466
• Monoisotopic Mass: 496.34134129
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(C)cccc1)C1CCN(C(=O)C2(C)CCCCC2)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1ccccc1C)C1CCN(CC1)C(=O)C1(C)CCCCC1)C
• InChI: InChI=1S/C29H44N4O3/c1-22-11-6-7-12-23(22)21-29(26(35)33(27(36)30-29)18-10-17-31(3)4)24-13-19-32(20-14-24)25(34)28(2)15-8-5-9-16-28/h6-7,11-12,24H,5,8-10,13-21H2,1-4H3,(H,30,36)
• InChIKey: JUHIMPQSJZOFRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethylamino)propyl]-5-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[3-(dimethylamino)propyl]-5-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
• Synonyms: 3-[3-(dimethylamino)propyl]-5-(2-methylbenzyl)-5-{1-[(1-methylcyclohexyl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.760795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7268533
• LogD (pH = 7.4): 2.15871
• Log P: 4.0503473
• Molar Refractivity: 143.1896 cm^3
• Polarizability: 55.57292 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: 2.9
• LOG S: -4.63
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7