methyl 4-({4-[1-(but-2-yn-1-yl)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-4-yl]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 471982
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C29H33N3O4/c1-3-4-18-32-27(34)29(30-28(32)35,17-14-22-8-6-5-7-9-22)25-15-19-31(20-16-25)21-23-10-12-24(13-11-23)26(33)36-2/h5-13,25H,14-21H2,1-2H3,(H,30,35)
• InChIKey: NCRBTPJYBMPCRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[1-(but-2-yn-1-yl)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-4-yl]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({4-[1-(but-2-yn-1-yl)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-4-yl]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-({4-[1-(2-butyn-1-yl)-2,5-dioxo-4-(2-phenylethyl)-4-imidazolidinyl]-1-piperidinyl}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 11.452739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0624883
• LogD (pH = 7.4): 3.8329115
• Log P: 4.798943
• 摩尔折射率: 139.6094 cm^3
• 极化性: 53.35054 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: 3.96
• LOG S: -6.7
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 9