ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 372426
• 分子式: C21H24ClN3O3
• 平均质量: 401.88656
• 单一同位素质量: 401.15061932
• SMILES: C1(CN(C(=O)c2ncc(nc2)C)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cnc(cn1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H24ClN3O3/c1-3-28-20(27)21(11-16-6-4-7-17(22)10-16)8-5-9-25(14-21)19(26)18-13-23-15(2)12-24-18/h4,6-7,10,12-13H,3,5,8-9,11,14H2,1-2H3
• InChIKey: WBTMZJFIFHZCDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[(5-methyl-2-pyrazinyl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8232641
• LogD (pH = 7.4): 2.8232656
• Log P: 2.8232656
• 摩尔折射率: 106.5829 cm^3
• 极化性: 41.24401 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.15
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4