N-[2-(4-fluorophenyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide

• ChemBase编号: 700378
• 分子式: C22H27FN2O3S
• 平均质量: 418.5247832
• 单一同位素质量: 418.17264195
• SMILES: C(=O)(N1CCC(C(N(C(=O)COC)C)Cc2ccc(F)cc2)CC1)c1sccc1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)c1cccs1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H27FN2O3S/c1-24(21(26)15-28-2)19(14-16-5-7-18(23)8-6-16)17-9-11-25(12-10-17)22(27)20-4-3-13-29-20/h3-8,13,17,19H,9-12,14-15H2,1-2H3
• InChIKey: LISZAGOJFVQSRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
• 别名: N-{2-(4-fluorophenyl)-1-[1-(2-thienylcarbonyl)-4-piperidinyl]ethyl}-2-methoxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 19.831573
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9399025
• LogD (pH = 7.4): 2.9399025
• Log P: 2.9399025
• 摩尔折射率: 112.0676 cm^3
• 极化性: 42.560753 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.01
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6