ethyl 4-{[2-(pyridin-3-yl)piperidine-1-carbothioyl]amino}benzoate

• ChemBase编号: 194626
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: C(=S)(N1C(c2cnccc2)CCCC1)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=S)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H23N3O2S/c1-2-25-19(24)15-8-10-17(11-9-15)22-20(26)23-13-4-3-7-18(23)16-6-5-12-21-14-16/h5-6,8-12,14,18H,2-4,7,13H2,1H3,(H,22,26)
• InChIKey: RGCGHJMMRRYERX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(pyridin-3-yl)piperidine-1-carbothioyl]amino}benzoate
• IUPAC传统名: ethyl 4-[2-(pyridin-3-yl)piperidine-1-carbothioylamino]benzoate

登记号

• PubChem SID: 164250536
• PubChem CID: 4640102

理论计算性质

• Acid pKa: 9.261626
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.923152
• LogD (pH = 7.4): 3.9852629
• Log P: 3.991851
• 摩尔折射率: 108.4238 cm^3
• 极化性: 41.30772 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds