3-[2-(dimethylamino)ethyl]-5-[1-(4-methylpentanoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 420648
• 分子式: C26H40N4O3
• 平均质量: 456.6208
• 单一同位素质量: 456.31004116
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)CCC(C)C)CC1)CCN(C)C
• Canonical SMILES: CC(CCC(=O)N1CCC(CC1)C1(CCc2ccccc2)NC(=O)N(C1=O)CCN(C)C)C
• InChI: InChI=1S/C26H40N4O3/c1-20(2)10-11-23(31)29-16-13-22(14-17-29)26(15-12-21-8-6-5-7-9-21)24(32)30(25(33)27-26)19-18-28(3)4/h5-9,20,22H,10-19H2,1-4H3,(H,27,33)
• InChIKey: IBRCEGLKNHXMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-[1-(4-methylpentanoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-[1-(4-methylpentanoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-[1-(4-methylpentanoyl)-4-piperidinyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.666996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23490316
• LogD (pH = 7.4): 1.9820844
• Log P: 3.1287107
• 摩尔折射率: 130.5583 cm^3
• 极化性: 50.854656 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -4.8
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8