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

• ChemBase编号: 443705
• 分子式: C17H29N3O3S
• 平均质量: 355.49546
• 单一同位素质量: 355.1929628
• SMILES: c1(ncc(s1)CN1CCC(C(=O)OCC)(CC1)CCOC)N(C)C
• Canonical SMILES: COCCC1(CCN(CC1)Cc1cnc(s1)N(C)C)C(=O)OCC
• InChI: InChI=1S/C17H29N3O3S/c1-5-23-15(21)17(8-11-22-4)6-9-20(10-7-17)13-14-12-18-16(24-14)19(2)3/h12H,5-11,13H2,1-4H3
• InChIKey: HSRZZEIKKPFHSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15022682
• LogD (pH = 7.4): 1.8397243
• Log P: 2.281012
• 摩尔折射率: 97.1766 cm^3
• 极化性: 37.304794 Å^3

Provided by Chembridge

• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.19