ethyl 1-[3-(quinolin-8-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxylate

• ChemBase编号: 776910
• 分子式: C25H24N6O3
• 平均质量: 456.49646
• 单一同位素质量: 456.19098866
• SMILES: n1(nnnc1)c1cc(C(=O)N2CC(C(=O)OCC)CCC2)cc(c2c3ncccc3ccc2)c1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cc(cc(c1)c1cccc2c1nccc2)n1cnnn1
• InChI: InChI=1S/C25H24N6O3/c1-2-34-25(33)18-8-5-11-30(15-18)24(32)20-12-19(13-21(14-20)31-16-27-28-29-31)22-9-3-6-17-7-4-10-26-23(17)22/h3-4,6-7,9-10,12-14,16,18H,2,5,8,11,15H2,1H3
• InChIKey: PNFVOFNKJRITMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(quinolin-8-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(quinolin-8-yl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxylate
• 别名: ethyl 1-[3-(8-quinolinyl)-5-(1H-tetrazol-1-yl)benzoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8341753
• LogD (pH = 7.4): 2.8451211
• Log P: 2.8452628
• 摩尔折射率: 128.6678 cm^3
• 极化性: 50.82661 Å^3
• 极化表面积: 103.1 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: 8
• 质子供体: 0
• Log P: 3.1
• LOG S: -5.38
• 极化表面积: 103.1 Å^2
• 可自由旋转的化学键: 4