ethyl 1-[1-(5-phenyl-1,2,4-triazin-3-yl)piperidin-4-yl]piperidine-4-carboxylate

• ChemBase编号: 315137
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(nc(cnn1)c1ccccc1)N1CCC(N2CCC(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C1CCN(CC1)c1nncc(n1)c1ccccc1
• InChI: InChI=1S/C22H29N5O2/c1-2-29-21(28)18-8-12-26(13-9-18)19-10-14-27(15-11-19)22-24-20(16-23-25-22)17-6-4-3-5-7-17/h3-7,16,18-19H,2,8-15H2,1H3
• InChIKey: WJTPJOUDPHBHAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(5-phenyl-1,2,4-triazin-3-yl)piperidin-4-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[1-(5-phenyl-1,2,4-triazin-3-yl)piperidin-4-yl]piperidine-4-carboxylate
• 别名: ethyl 1'-(5-phenyl-1,2,4-triazin-3-yl)-1,4'-bipiperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.39044848
• LogD (pH = 7.4): 1.3592733
• Log P: 2.4924898
• 摩尔折射率: 115.0751 cm^3
• 极化性: 44.52456 Å^3
• 极化表面积: 71.45 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: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.45
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4