N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 833179
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: c1(nc(sc1C)C)C(N(C(=O)C1CCN(C(=O)COC)CC1)C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C17H27N3O3S/c1-11(16-12(2)24-13(3)18-16)19(4)17(22)14-6-8-20(9-7-14)15(21)10-23-5/h11,14H,6-10H2,1-5H3
• InChIKey: DJTUJFWRDVMWFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-(methoxyacetyl)-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7556048
• LogD (pH = 7.4): 0.7588485
• Log P: 0.75889
• 摩尔折射率: 93.9999 cm^3
• 极化性: 36.161324 Å^3
• 极化表面积: 62.74 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: 0.56
• LOG S: -2.26
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5