4-(4-{2,5-dioxo-4-propyl-1-[2-(thiophen-2-yl)ethyl]imidazolidin-4-yl}piperidin-1-yl)-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 406172
• 分子式: C23H34N4O4S
• 平均质量: 462.60546
• 单一同位素质量: 462.23007659
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCC(=O)N(C)C)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C23H34N4O4S/c1-4-12-23(21(30)27(22(31)24-23)15-11-18-6-5-16-32-18)17-9-13-26(14-10-17)20(29)8-7-19(28)25(2)3/h5-6,16-17H,4,7-15H2,1-3H3,(H,24,31)
• InChIKey: MDMXCBJIVOJYAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{2,5-dioxo-4-propyl-1-[2-(thiophen-2-yl)ethyl]imidazolidin-4-yl}piperidin-1-yl)-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-(4-{2,5-dioxo-4-propyl-1-[2-(thiophen-2-yl)ethyl]imidazolidin-4-yl}piperidin-1-yl)-N,N-dimethyl-4-oxobutanamide
• 别名: 4-(4-{2,5-dioxo-4-propyl-1-[2-(2-thienyl)ethyl]-4-imidazolidinyl}-1-piperidinyl)-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 11.426512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4908574
• LogD (pH = 7.4): 1.4908177
• Log P: 1.490858
• 摩尔折射率: 122.9435 cm^3
• 极化性: 47.418007 Å^3
• 极化表面积: 90.03 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: 1.55
• LOG S: -4.6
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 7