5-{1-[(2E)-2-methylbut-2-enoyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 411035
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C(=C/C)/C)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)/C(=C/C)/C
• InChI: InChI=1S/C22H31N3O3S/c1-4-11-22(17-8-12-24(13-9-17)19(26)16(3)5-2)20(27)25(21(28)23-22)14-10-18-7-6-15-29-18/h5-7,15,17H,4,8-14H2,1-3H3,(H,23,28)/b16-5+
• InChIKey: AWLIOOHNTYXGFP-FZSIALSZSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2E)-2-methylbut-2-enoyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2E)-2-methylbut-2-enoyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(2E)-2-methyl-2-butenoyl]-4-piperidinyl}-5-propyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.654505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5640626
• LogD (pH = 7.4): 3.5640404
• Log P: 3.5640643
• 摩尔折射率: 115.1129 cm^3
• 极化性: 44.078575 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -6.32
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5