3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 403655
• 分子式: C26H40N4O3S
• 平均质量: 488.6858
• 单一同位素质量: 488.28211216
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2c3c(sc2)CCCC3)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)c1csc2c1CCCC2)C
• InChI: InChI=1S/C26H40N4O3S/c1-18(2)9-12-26(24(32)30(25(33)27-26)16-15-28(3)4)19-10-13-29(14-11-19)23(31)21-17-34-22-8-6-5-7-20(21)22/h17-19H,5-16H2,1-4H3,(H,27,33)
• InChIKey: QWCDVVUKARVXTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.489162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1753056
• LogD (pH = 7.4): 2.9224694
• Log P: 4.0691123
• 摩尔折射率: 136.432 cm^3
• 极化性: 52.115612 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 3.1
• LOG S: -6.0
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6