5-ethyl-5-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 380840
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(ccs2)C)CC1)CC)Cc1ncccc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C22H26N4O3S/c1-3-22(20(28)26(21(29)24-22)14-17-6-4-5-10-23-17)16-7-11-25(12-8-16)19(27)18-15(2)9-13-30-18/h4-6,9-10,13,16H,3,7-8,11-12,14H2,1-2H3,(H,24,29)
• InChIKey: MFSUNUGTQVNVMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(3-methyl-2-thienyl)carbonyl]-4-piperidinyl}-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.14072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5066657
• LogD (pH = 7.4): 2.5234535
• Log P: 2.5237513
• 摩尔折射率: 114.0008 cm^3
• 极化性: 43.549423 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -5.43
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4