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

• ChemBase编号: 588322
• 分子式: C22H25F2N3O3
• 平均质量: 417.4490064
• 单一同位素质量: 417.18639812
• SMILES: C1(CN(C(=O)CCc2nccnc2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1cnccn1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H25F2N3O3/c1-2-30-21(29)22(13-16-4-5-17(23)12-19(16)24)8-3-11-27(15-22)20(28)7-6-18-14-25-9-10-26-18/h4-5,9-10,12,14H,2-3,6-8,11,13,15H2,1H3
• InChIKey: ZYNVFOZCFBIZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-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): 2.2860496
• LogD (pH = 7.4): 2.2860544
• Log P: 2.2860544
• 摩尔折射率: 106.22 cm^3
• 极化性: 40.88925 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: 2.55
• LOG S: -3.79
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6