5-{1-[(2E)-2-methylbut-2-enoyl]piperidin-4-yl}-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 368809
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)/C(=C/C)/C)CC1)Cc1ncccc1
• Canonical SMILES: C/C=C(/C(=O)N1CCC(CC1)C1(CCC(C)C)NC(=O)N(C1=O)Cc1ccccn1)\C
• InChI: InChI=1S/C24H34N4O3/c1-5-18(4)21(29)27-14-10-19(11-15-27)24(12-9-17(2)3)22(30)28(23(31)26-24)16-20-8-6-7-13-25-20/h5-8,13,17,19H,9-12,14-16H2,1-4H3,(H,26,31)/b18-5+
• InChIKey: USVBWWPUTUMFDH-BLLMUTORSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.549274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9408226
• LogD (pH = 7.4): 2.9576588
• Log P: 2.9579089
• 摩尔折射率: 119.8281 cm^3
• 极化性: 46.35035 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -6.25
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6