ethyl 1-(2-chloropyridine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 769439
• 分子式: C22H25ClN2O3
• 平均质量: 400.8985
• 单一同位素质量: 400.15537035
• SMILES: C1(CN(C(=O)c2cc(ncc2)Cl)CCC1)(C(=O)OCC)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccnc(c1)Cl)CCc1ccccc1
• InChI: InChI=1S/C22H25ClN2O3/c1-2-28-21(27)22(12-9-17-7-4-3-5-8-17)11-6-14-25(16-22)20(26)18-10-13-24-19(23)15-18/h3-5,7-8,10,13,15H,2,6,9,11-12,14,16H2,1H3
• InChIKey: PZJLEWNMPLULPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-chloropyridine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-chloropyridine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-(2-chloroisonicotinoyl)-3-(2-phenylethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1884627
• LogD (pH = 7.4): 4.188463
• Log P: 4.188463
• 摩尔折射率: 110.1826 cm^3
• 极化性: 42.251377 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.08
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5