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

• ChemBase编号: 739573
• 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(c2sc(cc2)C)c1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cc(cc(c1)c1ccc(s1)C)n1cnnn1
• InChI: InChI=1S/C21H23N5O3S/c1-3-29-21(28)15-5-4-8-25(12-15)20(27)17-9-16(19-7-6-14(2)30-19)10-18(11-17)26-13-22-23-24-26/h6-7,9-11,13,15H,3-5,8,12H2,1-2H3
• InChIKey: ZIBBXXHEMQENOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(5-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(5-methylthiophen-2-yl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxylate
• 别名: ethyl 1-[3-(5-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): 3.1106167
• LogD (pH = 7.4): 3.110617
• Log P: 3.110617
• 摩尔折射率: 116.6927 cm^3
• 极化性: 44.63512 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: -5.28
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 4