ethyl 2-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-2-yl]acetate

• ChemBase编号: 426738
• 分子式: C17H28N2O2S
• 平均质量: 324.48142
• 单一同位素质量: 324.18714915
• SMILES: N1(C(CC(=O)OCC)CCCC1)Cc1scc(c1)CN(C)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C17H28N2O2S/c1-4-21-17(20)10-15-7-5-6-8-19(15)12-16-9-14(13-22-16)11-18(2)3/h9,13,15H,4-8,10-12H2,1-3H3
• InChIKey: SFOBXSBMLZOWNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-2-yl]acetate
• 别名: ethyl [1-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-2-piperidinyl]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4751406
• LogD (pH = 7.4): 0.93074393
• Log P: 2.8967519
• 摩尔折射率: 92.1472 cm^3
• 极化性: 36.002422 Å^3
• 极化表面积: 32.78 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.81
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8