5-{1-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl}-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 376322
• 分子式: C26H37ClN4O3
• 平均质量: 489.04998
• 单一同位素质量: 488.25541874
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)/C=C/c1ccc(cc1)Cl)C
• InChI: InChI=1S/C26H37ClN4O3/c1-19(2)11-14-26(24(33)31(25(34)28-26)18-17-29(3)4)21-12-15-30(16-13-21)23(32)10-7-20-5-8-22(27)9-6-20/h5-10,19,21H,11-18H2,1-4H3,(H,28,34)/b10-7+
• InChIKey: BTSUUFCWBHTAKC-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl}-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl}-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2E)-3-(4-chlorophenyl)-2-propenoyl]-4-piperidinyl}-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.698822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.919471
• LogD (pH = 7.4): 2.6666536
• Log P: 3.813279
• 摩尔折射率: 136.4564 cm^3
• 极化性: 52.557056 Å^3
• 极化表面积: 72.96 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: 3.56
• LOG S: -6.25
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7