ethyl 4-[(4-chlorophenyl)methyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 853593
• 分子式: C22H26ClN3O3
• 平均质量: 415.91314
• 单一同位素质量: 415.16626939
• SMILES: N1(C(=O)CCc2nccnc2)CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCc1cnccn1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H26ClN3O3/c1-2-29-21(28)22(15-17-3-5-18(23)6-4-17)9-13-26(14-10-22)20(27)8-7-19-16-24-11-12-25-19/h3-6,11-12,16H,2,7-10,13-15H2,1H3
• InChIKey: MPVGYWGSGLIAEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[3-(2-pyrazinyl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4487832
• LogD (pH = 7.4): 2.4487877
• Log P: 2.4487877
• 摩尔折射率: 110.746 cm^3
• 极化性: 43.35578 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: 1.81
• LOG S: -3.38
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6