ethyl 1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 498488
• 分子式: C22H28N2O3S2
• 平均质量: 432.59932
• 单一同位素质量: 432.15413477
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C22H28N2O3S2/c1-3-27-20(26)22(11-7-10-17-8-5-4-6-9-17)12-14-24(15-13-22)19(25)18-16-29-21(23-18)28-2/h4-6,8-9,16H,3,7,10-15H2,1-2H3
• InChIKey: PQLMVMMMTXXKAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2276855
• LogD (pH = 7.4): 5.2276855
• Log P: 5.2276855
• 摩尔折射率: 118.297 cm^3
• 极化性: 45.694515 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -6.61
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6