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

• ChemBase编号: 495543
• 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)N2CCC(C(=O)OCC)CC2)cc(c2sc(cc2)C)c1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1cc(cc(c1)c1ccc(s1)C)n1cnnn1
• InChI: InChI=1S/C21H23N5O3S/c1-3-29-21(28)15-6-8-25(9-7-15)20(27)17-10-16(19-5-4-14(2)30-19)11-18(12-17)26-13-22-23-24-26/h4-5,10-13,15H,3,6-9H2,1-2H3
• InChIKey: SCJXUWCJRLNFNX-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-4-carboxylate
• IUPAC传统名: ethyl 1-[3-(5-methylthiophen-2-yl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-4-carboxylate
• 别名: ethyl 1-[3-(5-methyl-2-thienyl)-5-(1H-tetrazol-1-yl)benzoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9547093
• LogD (pH = 7.4): 2.9547095
• Log P: 2.9547095
• 摩尔折射率: 116.8467 cm^3
• 极化性: 44.635124 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: 2.59
• LOG S: -6.75
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 4