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

• ChemBase编号: 429014
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)C1(CCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C25H29N3O4/c1-32-22(29)20-9-7-19(8-10-20)17-28-15-12-21(13-16-28)25(23(30)26-24(31)27-25)14-11-18-5-3-2-4-6-18/h2-10,21H,11-17H2,1H3,(H2,26,27,30,31)
• InChIKey: YOVJEISYTSMIIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.18826
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7743114
• LogD (pH = 7.4): 2.5440824
• Log P: 3.4013784
• 摩尔折射率: 121.6317 cm^3
• 极化性: 47.084282 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.85
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7