3-[3-(dimethylamino)propyl]-5-{1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 483102
• 分子式: C29H39FN4O2
• 平均质量: 494.6439632
• 单一同位素质量: 494.30570473
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(cc(c2)C)C)CC1)Cc1ccc(F)cc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)Cc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C29H39FN4O2/c1-21-16-22(2)18-24(17-21)20-33-14-10-25(11-15-33)29(19-23-6-8-26(30)9-7-23)27(35)34(28(36)31-29)13-5-12-32(3)4/h6-9,16-18,25H,5,10-15,19-20H2,1-4H3,(H,31,36)
• InChIKey: PYHYMBXUBCTMLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-5-{1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-5-{1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-5-[1-(3,5-dimethylbenzyl)-4-piperidinyl]-5-(4-fluorobenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.062596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.975924
• LogD (pH = 7.4): 1.0617114
• Log P: 4.37553
• 摩尔折射率: 143.0854 cm^3
• 极化性: 54.733654 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.73
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8