ethyl 1-[3-(4-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxylate

• ChemBase编号: 527789
• 分子式: C21H23N5O3S
• 平均质量: 425.50402
• 单一同位素质量: 425.15216062
• SMILES: n1(nnnc1)c1cc(C(=O)N2CC(C(=O)OCC)CCC2)cc(c2scc(c2)C)c1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cc(cc(c1)c1scc(c1)C)n1cnnn1
• InChI: InChI=1S/C21H23N5O3S/c1-3-29-21(28)15-5-4-6-25(11-15)20(27)17-8-16(19-7-14(2)12-30-19)9-18(10-17)26-13-22-23-24-26/h7-10,12-13,15H,3-6,11H2,1-2H3
• InChIKey: MRVBSPPTKUMTHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(4-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(4-methylthiophen-2-yl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxylate
• 别名: ethyl 1-[3-(4-methyl-2-thienyl)-5-(1H-tetrazol-1-yl)benzoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9781773
• LogD (pH = 7.4): 2.9781775
• Log P: 2.9781775
• 摩尔折射率: 116.6776 cm^3
• 极化性: 44.632816 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.58
• LOG S: -5.24
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 4