ethyl 2-{1-[3-(dimethylamino)benzoyl]piperidin-2-yl}acetate

• ChemBase编号: 745443
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C18H26N2O3/c1-4-23-17(21)13-16-9-5-6-11-20(16)18(22)14-8-7-10-15(12-14)19(2)3/h7-8,10,12,16H,4-6,9,11,13H2,1-3H3
• InChIKey: HLKQKAXOXMWAEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[3-(dimethylamino)benzoyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[3-(dimethylamino)benzoyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[3-(dimethylamino)benzoyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4998407
• LogD (pH = 7.4): 2.507021
• Log P: 2.5071135
• 摩尔折射率: 91.4723 cm^3
• 极化性: 34.596985 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.26
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6