3-[2-(dimethylamino)ethyl]-5-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 377425
• 分子式: C26H37N5O3
• 平均质量: 467.60368
• 单一同位素质量: 467.28964007
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2[nH]c3c(c2)cccc3)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C26H37N5O3/c1-18(2)9-12-26(24(33)31(25(34)28-26)16-15-29(3)4)20-10-13-30(14-11-20)23(32)22-17-19-7-5-6-8-21(19)27-22/h5-8,17-18,20,27H,9-16H2,1-4H3,(H,28,34)
• InChIKey: MZBTUBLONUQBLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-[1-(1H-indol-2-ylcarbonyl)-4-piperidinyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.612947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1710675
• LogD (pH = 7.4): 1.5761114
• Log P: 2.72274
• 摩尔折射率: 132.8699 cm^3
• 极化性: 52.16205 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -5.58
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6