ethyl 4-(3-phenylpropyl)-1-(thian-4-yl)piperidine-4-carboxylate

• ChemBase编号: 763196
• 分子式: C22H33NO2S
• 平均质量: 375.56792
• 单一同位素质量: 375.2232003
• SMILES: N1(CCC(C(=O)OCC)(CC1)CCCc1ccccc1)C1CCSCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C22H33NO2S/c1-2-25-21(24)22(12-6-9-19-7-4-3-5-8-19)13-15-23(16-14-22)20-10-17-26-18-11-20/h3-5,7-8,20H,2,6,9-18H2,1H3
• InChIKey: SIJWYCVGHMXNCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-phenylpropyl)-1-(thian-4-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(3-phenylpropyl)-1-(thian-4-yl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-phenylpropyl)-1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3292348
• LogD (pH = 7.4): 2.780128
• Log P: 4.6421666
• 摩尔折射率: 110.7398 cm^3
• 极化性: 43.623894 Å^3
• 极化表面积: 29.54 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: 3
• 质子供体: 0
• Log P: 4.19
• LOG S: -4.71
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6