methyl 4-({4-[4-(2-methylpropyl)-2,5-dioxo-1-[2-(thiophen-2-yl)ethyl]imidazolidin-4-yl]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 427071
• 分子式: C27H35N3O4S
• 平均质量: 497.6495
• 单一同位素质量: 497.23482762
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(C(=O)OC)cc2)CC1)CC(C)C)CCc1sccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)C1(CC(C)C)NC(=O)N(C1=O)CCc1cccs1
• InChI: InChI=1S/C27H35N3O4S/c1-19(2)17-27(25(32)30(26(33)28-27)15-12-23-5-4-16-35-23)22-10-13-29(14-11-22)18-20-6-8-21(9-7-20)24(31)34-3/h4-9,16,19,22H,10-15,17-18H2,1-3H3,(H,28,33)
• InChIKey: HLQAKAPILPIKDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[4-(2-methylpropyl)-2,5-dioxo-1-[2-(thiophen-2-yl)ethyl]imidazolidin-4-yl]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({4-[4-(2-methylpropyl)-2,5-dioxo-1-[2-(thiophen-2-yl)ethyl]imidazolidin-4-yl]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-[(4-{4-isobutyl-2,5-dioxo-1-[2-(2-thienyl)ethyl]-4-imidazolidinyl}-1-piperidinyl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 11.521078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0772057
• LogD (pH = 7.4): 3.847638
• Log P: 4.8136606
• 摩尔折射率: 137.3499 cm^3
• 极化性: 53.112404 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 4.83
• LOG S: -6.32
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8