5-{1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 748906
• 分子式: C28H32N4O2S
• 平均质量: 488.64428
• 单一同位素质量: 488.22459728
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(Cc2cc(cc(c2)C)C)CC1)CCc1sccc1
• Canonical SMILES: Cc1cc(CN2CCC(CC2)C2(NC(=O)N(C2=O)CCc2cccs2)c2ccccn2)cc(c1)C
• InChI: InChI=1S/C28H32N4O2S/c1-20-16-21(2)18-22(17-20)19-31-12-8-23(9-13-31)28(25-7-3-4-11-29-25)26(33)32(27(34)30-28)14-10-24-6-5-15-35-24/h3-7,11,15-18,23H,8-10,12-14,19H2,1-2H3,(H,30,34)
• InChIKey: LJZGXCAKJLBKHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(3,5-dimethylbenzyl)-4-piperidinyl]-5-(2-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.6375265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0465944
• LogD (pH = 7.4): 3.7354014
• Log P: 5.000814
• 摩尔折射率: 139.0685 cm^3
• 极化性: 53.532555 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -7.01
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7