ethyl 1-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 821454
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCOC)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: COCCC1(CCN(CC1)C(=O)C(c1ccccc1C)N(C)C)C(=O)OCC
• InChI: InChI=1S/C22H34N2O4/c1-6-28-21(26)22(13-16-27-5)11-14-24(15-12-22)20(25)19(23(3)4)18-10-8-7-9-17(18)2/h7-10,19H,6,11-16H2,1-5H3
• InChIKey: JSTNZUQBKVOMBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(dimethylamino)(2-methylphenyl)acetyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5978243
• LogD (pH = 7.4): 2.2143207
• Log P: 2.5412567
• 摩尔折射率: 110.7689 cm^3
• 极化性: 43.176823 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -1.25
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5