ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 429161
• 分子式: C22H26ClN3O3
• 平均质量: 415.91314
• 单一同位素质量: 415.16626939
• SMILES: C1(CN(C(=O)CCc2nccnc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1cnccn1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H26ClN3O3/c1-2-29-21(28)22(14-17-5-3-6-18(23)13-17)9-4-12-26(16-22)20(27)8-7-19-15-24-10-11-25-19/h3,5-6,10-11,13,15H,2,4,7-9,12,14,16H2,1H3
• InChIKey: RRDNEGPIDASCJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6046906
• LogD (pH = 7.4): 2.604695
• Log P: 2.604695
• 摩尔折射率: 110.592 cm^3
• 极化性: 43.356182 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.23
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6