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

• ChemBase编号: 522174
• 分子式: C21H30N2O4S
• 平均质量: 406.5389
• 单一同位素质量: 406.19262845
• SMILES: N1(C(=O)CSc2ccncc2)CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CSc1ccncc1)CC1CCCCO1
• InChI: InChI=1S/C21H30N2O4S/c1-2-26-20(25)21(15-17-5-3-4-14-27-17)8-12-23(13-9-21)19(24)16-28-18-6-10-22-11-7-18/h6-7,10-11,17H,2-5,8-9,12-16H2,1H3
• InChIKey: QDJGBZMRTFXMOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.847734
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7818879
• LogD (pH = 7.4): 1.8823373
• Log P: 1.8838261
• 摩尔折射率: 110.0015 cm^3
• 极化性: 43.168034 Å^3
• 极化表面积: 68.73 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: 1.92
• LOG S: -3.36
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 6