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

• ChemBase编号: 627455
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C1(CN(C(=O)CCc2nccnc2)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1cnccn1)Cc1ccccc1C
• InChI: InChI=1S/C23H29N3O3/c1-3-29-22(28)23(15-19-8-5-4-7-18(19)2)11-6-14-26(17-23)21(27)10-9-20-16-24-12-13-25-20/h4-5,7-8,12-13,16H,3,6,9-11,14-15,17H2,1-2H3
• InChIKey: LVWBRARZYNTDJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-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): 2.5140672
• LogD (pH = 7.4): 2.5140717
• Log P: 2.514072
• 摩尔折射率: 110.8284 cm^3
• 极化性: 43.23657 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: 2.71
• LOG S: -3.75
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6