ethyl 1-(3-fluorobenzenesulfonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 759969
• 分子式: C22H26FNO5S
• 平均质量: 435.5089432
• 单一同位素质量: 435.15157216
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1)c1cc(F)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1cccc(c1)F)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H26FNO5S/c1-3-29-21(25)22(15-17-7-4-9-19(13-17)28-2)11-6-12-24(16-22)30(26,27)20-10-5-8-18(23)14-20/h4-5,7-10,13-14H,3,6,11-12,15-16H2,1-2H3
• InChIKey: HMZPLWPTVOGBMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-fluorobenzenesulfonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-fluorobenzenesulfonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(3-fluorophenyl)sulfonyl]-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8777664
• LogD (pH = 7.4): 3.8777664
• Log P: 3.8777664
• 摩尔折射率: 111.6315 cm^3
• 极化性: 44.034866 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.88
• LOG S: -3.83
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4