ethyl 1-(3-fluorobenzenesulfonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 442592
• 分子式: C20H28FNO5S
• 平均质量: 413.5034232
• 单一同位素质量: 413.16722222
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)c1cc(F)ccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1cccc(c1)F)CC1CCCCO1
• InChI: InChI=1S/C20H28FNO5S/c1-2-26-19(23)20(15-17-7-3-4-13-27-17)9-11-22(12-10-20)28(24,25)18-8-5-6-16(21)14-18/h5-6,8,14,17H,2-4,7,9-13,15H2,1H3
• InChIKey: OJDWLJCMGJUVCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-fluorobenzenesulfonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-fluorobenzenesulfonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(3-fluorophenyl)sulfonyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8623073
• LogD (pH = 7.4): 2.8623073
• Log P: 2.8623073
• 摩尔折射率: 103.7194 cm^3
• 极化性: 41.136795 Å^3
• 极化表面积: 72.91 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: 3.31
• LOG S: -4.25
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4