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

• ChemBase编号: 865307
• 分子式: C19H30ClN3O3S
• 平均质量: 415.9778
• 单一同位素质量: 415.16964052
• SMILES: n1c(sc(c1Cl)CN1CC(C(=O)OCC)(CCC1)CCOC)N1CCCC1
• Canonical SMILES: COCCC1(CCCN(C1)Cc1sc(nc1Cl)N1CCCC1)C(=O)OCC
• InChI: InChI=1S/C19H30ClN3O3S/c1-3-26-17(24)19(8-12-25-2)7-6-9-22(14-19)13-15-16(20)21-18(27-15)23-10-4-5-11-23/h3-14H2,1-2H3
• InChIKey: FTGZGQVRWSCLCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-{[4-chloro-2-(1-pyrrolidinyl)-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): 1.5276923
• LogD (pH = 7.4): 3.219965
• Log P: 3.666939
• 摩尔折射率: 110.4297 cm^3
• 极化性: 42.244 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: 4.1
• LOG S: -3.12
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6