ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 489245
• 分子式: C22H26FNO3S
• 平均质量: 403.5101432
• 单一同位素质量: 403.16174292
• SMILES: C1(C(=O)OCC)(Cc2c(F)cccc2)CN(Cc2cc(sc2)C(=O)C)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1csc(c1)C(=O)C)Cc1ccccc1F
• InChI: InChI=1S/C22H26FNO3S/c1-3-27-21(26)22(12-18-7-4-5-8-19(18)23)9-6-10-24(15-22)13-17-11-20(16(2)25)28-14-17/h4-5,7-8,11,14H,3,6,9-10,12-13,15H2,1-2H3
• InChIKey: MFTLKGSZAFWWHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(5-acetyl-3-thienyl)methyl]-3-(2-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6289217
• LogD (pH = 7.4): 4.1550817
• Log P: 4.3939805
• 摩尔折射率: 109.0524 cm^3
• 极化性: 41.976135 Å^3
• 极化表面积: 46.61 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: 4.79
• LOG S: -3.5
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6