ethyl 4-(3-phenylpropyl)-1-(1,2,3-thiadiazole-4-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 752533
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)nnsc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1csnn1
• InChI: InChI=1S/C20H25N3O3S/c1-2-26-19(25)20(10-6-9-16-7-4-3-5-8-16)11-13-23(14-12-20)18(24)17-15-27-22-21-17/h3-5,7-8,15H,2,6,9-14H2,1H3
• InChIKey: JBNIAWSPLVLMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-phenylpropyl)-1-(1,2,3-thiadiazole-4-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(3-phenylpropyl)-1-(1,2,3-thiadiazole-4-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-phenylpropyl)-1-(1,2,3-thiadiazol-4-ylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8451629
• LogD (pH = 7.4): 3.845163
• Log P: 3.845163
• 摩尔折射率: 105.1544 cm^3
• 极化性: 39.955257 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -4.74
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6