ethyl 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 520641
• 分子式: C17H28ClN3O3S
• 平均质量: 389.94052
• 单一同位素质量: 389.15399045
• SMILES: n1c(sc(c1Cl)CN1CC(C(=O)OCC)(CCC1)CCOC)N(C)C
• Canonical SMILES: COCCC1(CCCN(C1)Cc1sc(nc1Cl)N(C)C)C(=O)OCC
• InChI: InChI=1S/C17H28ClN3O3S/c1-5-24-15(22)17(8-10-23-4)7-6-9-21(12-17)11-13-14(18)19-16(25-13)20(2)3/h5-12H2,1-4H3
• InChIKey: GONOLHMJTPTVCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-(2-methoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1152655
• LogD (pH = 7.4): 2.8096707
• Log P: 3.2611415
• 摩尔折射率: 102.8887 cm^3
• 极化性: 39.296925 Å^3
• 极化表面积: 54.9 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: 3.47
• LOG S: -2.58
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5