ethyl 4-[(4-methoxyphenyl)methyl]-1-(1,3-thiazole-5-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 438332
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(cc3)OC)CC2)scnc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cncs1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H24N2O4S/c1-3-26-19(24)20(12-15-4-6-16(25-2)7-5-15)8-10-22(11-9-20)18(23)17-13-21-14-27-17/h4-7,13-14H,3,8-12H2,1-2H3
• InChIKey: PSRSKCTXSJZWNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(1,3-thiazole-5-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(1,3-thiazole-5-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-(1,3-thiazol-5-ylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6149943
• LogD (pH = 7.4): 2.6149988
• Log P: 2.6149988
• 摩尔折射率: 103.4821 cm^3
• 极化性: 39.722298 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.1
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 4