ethyl 4-[3-(1-benzothiophen-7-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamido]piperidine-1-carboxylate

• ChemBase编号: 341590
• 分子式: C24H24N6O3S
• 平均质量: 476.55076
• 单一同位素质量: 476.16305966
• SMILES: n1(nnnc1)c1cc(c2c3sccc3ccc2)cc(C(=O)NC2CCN(C(=O)OCC)CC2)c1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cc(cc(c1)c1cccc2c1scc2)n1cnnn1
• InChI: InChI=1S/C24H24N6O3S/c1-2-33-24(32)29-9-6-19(7-10-29)26-23(31)18-12-17(13-20(14-18)30-15-25-27-28-30)21-5-3-4-16-8-11-34-22(16)21/h3-5,8,11-15,19H,2,6-7,9-10H2,1H3,(H,26,31)
• InChIKey: GCHNSHUCOWGUIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(1-benzothiophen-7-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(1-benzothiophen-7-yl)-5-(1,2,3,4-tetrazol-1-yl)benzamido]piperidine-1-carboxylate
• 别名: ethyl 4-{[3-(1-benzothien-7-yl)-5-(1H-tetrazol-1-yl)benzoyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.235441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.838036
• LogD (pH = 7.4): 2.8380363
• Log P: 2.8380363
• 摩尔折射率: 131.5388 cm^3
• 极化性: 51.505116 Å^3
• 极化表面积: 102.24 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: 1
• Log P: 4.14
• LOG S: -7.67
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 4