ethyl 4-(oxan-2-ylmethyl)-1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 389733
• 分子式: C20H29N3O4S
• 平均质量: 407.52696
• 单一同位素质量: 407.18787742
• SMILES: N1(C(=O)CSc2ncccn2)CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CSc1ncccn1)CC1CCCCO1
• InChI: InChI=1S/C20H29N3O4S/c1-2-26-18(25)20(14-16-6-3-4-13-27-16)7-11-23(12-8-20)17(24)15-28-19-21-9-5-10-22-19/h5,9-10,16H,2-4,6-8,11-15H2,1H3
• InChIKey: YBGZQGAJLKSIDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(oxan-2-ylmethyl)-1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(oxan-2-ylmethyl)-1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(2-pyrimidinylthio)acetyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.73288
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8567098
• LogD (pH = 7.4): 1.8567735
• Log P: 1.8567742
• 摩尔折射率: 108.7687 cm^3
• 极化性: 42.33254 Å^3
• 极化表面积: 81.62 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: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.62
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 6