ethyl 3-benzyl-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine-3-carboxylate

• ChemBase编号: 711361
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(C(=O)OCC)(Cc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(o1)Sc1nncn1C)Cc1ccccc1
• InChI: InChI=1S/C23H28N4O3S/c1-3-29-21(28)23(14-18-8-5-4-6-9-18)12-7-13-27(16-23)15-19-10-11-20(30-19)31-22-25-24-17-26(22)2/h4-6,8-11,17H,3,7,12-16H2,1-2H3
• InChIKey: WSRFZMXQBKCPKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2777851
• LogD (pH = 7.4): 3.0515945
• Log P: 3.9480412
• 摩尔折射率: 123.4126 cm^3
• 极化性: 47.130943 Å^3
• 极化表面积: 73.39 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: 7
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.23
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7