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

• ChemBase编号: 318893
• 分子式: C22H31NO4S
• 平均质量: 405.55084
• 单一同位素质量: 405.19737948
• SMILES: N1(C(=O)CSc2ccccc2)CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CSc1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C22H31NO4S/c1-2-26-21(25)22(16-18-8-6-7-15-27-18)11-13-23(14-12-22)20(24)17-28-19-9-4-3-5-10-19/h3-5,9-10,18H,2,6-8,11-17H2,1H3
• InChIKey: JSXJDOWVXRFPTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.847801
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1014986
• LogD (pH = 7.4): 3.1014986
• Log P: 3.1014986
• 摩尔折射率: 112.1584 cm^3
• 极化性: 44.051525 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.29
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6