ethyl 3-[(3-chlorophenyl)methyl]-1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidine-3-carboxylate

• ChemBase编号: 822168
• 分子式: C18H22ClN5O3
• 平均质量: 391.85198
• 单一同位素质量: 391.14111727
• SMILES: C1(CN(C(=O)Cn2nnnc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cn1cnnn1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H22ClN5O3/c1-2-27-17(26)18(10-14-5-3-6-15(19)9-14)7-4-8-23(12-18)16(25)11-24-13-20-21-22-24/h3,5-6,9,13H,2,4,7-8,10-12H2,1H3
• InChIKey: UVXQJECZILCTOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-[2-(1,2,3,4-tetrazol-1-yl)acetyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-(1H-tetrazol-1-ylacetyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9412562
• LogD (pH = 7.4): 1.9412563
• Log P: 1.9412563
• 摩尔折射率: 112.9822 cm^3
• 极化性: 38.452194 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.51
• LOG S: -2.73
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 5