ethyl 2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 338868
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)c(nc(s1)C)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C15H22N2O3S/c1-4-20-13(18)9-12-7-5-6-8-17(12)15(19)14-10(2)16-11(3)21-14/h12H,4-9H2,1-3H3
• InChIKey: LFUNJTDRVYOJKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4446477
• LogD (pH = 7.4): 1.4447355
• Log P: 1.4447366
• 摩尔折射率: 81.0684 cm^3
• 极化性: 31.154299 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.46
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5