ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate

• ChemBase编号: 709201
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: C1(C(=O)OCC)(CN(Cc2nccs2)CCC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)Cc1nccs1
• InChI: InChI=1S/C21H28N2O2S/c1-2-25-20(24)21(11-6-10-18-8-4-3-5-9-18)12-7-14-23(17-21)16-19-22-13-15-26-19/h3-5,8-9,13,15H,2,6-7,10-12,14,16-17H2,1H3
• InChIKey: ALXJFDMBBZOISM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3905258
• LogD (pH = 7.4): 4.0360866
• Log P: 4.4018464
• 摩尔折射率: 105.2807 cm^3
• 极化性: 41.280186 Å^3
• 极化表面积: 42.43 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: 4
• 质子供体: 0
• Log P: 4.68
• LOG S: -3.91
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7