methyl 4-({4-[4-methyl-2,5-dioxo-1-(thiophen-3-ylmethyl)imidazolidin-4-yl]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 336738
• 分子式: C23H27N3O4S
• 平均质量: 441.54318
• 单一同位素质量: 441.17222736
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(C(=O)OC)cc2)CC1)C)Cc1cscc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1
• InChI: InChI=1S/C23H27N3O4S/c1-23(21(28)26(22(29)24-23)14-17-9-12-31-15-17)19-7-10-25(11-8-19)13-16-3-5-18(6-4-16)20(27)30-2/h3-6,9,12,15,19H,7-8,10-11,13-14H2,1-2H3,(H,24,29)
• InChIKey: KBJILLMFKZGJKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[4-methyl-2,5-dioxo-1-(thiophen-3-ylmethyl)imidazolidin-4-yl]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({4-[4-methyl-2,5-dioxo-1-(thiophen-3-ylmethyl)imidazolidin-4-yl]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-({4-[4-methyl-2,5-dioxo-1-(3-thienylmethyl)-4-imidazolidinyl]-1-piperidinyl}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 11.382691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36379516
• LogD (pH = 7.4): 2.1306953
• Log P: 3.13845
• 摩尔折射率: 119.0268 cm^3
• 极化性: 45.76239 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.26
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6