N-[2-(2,4-difluorophenyl)-1-{1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl}ethyl]-N-methylpropanamide

• ChemBase编号: 784202
• 分子式: C23H28F2N2O2S
• 平均质量: 434.5424264
• 单一同位素质量: 434.18395559
• SMILES: C(=O)(N1CCC(C(N(C(=O)CC)C)Cc2c(cc(cc2)F)F)CC1)Cc1sccc1
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)Cc1cccs1)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C23H28F2N2O2S/c1-3-22(28)26(2)21(13-17-6-7-18(24)14-20(17)25)16-8-10-27(11-9-16)23(29)15-19-5-4-12-30-19/h4-7,12,14,16,21H,3,8-11,13,15H2,1-2H3
• InChIKey: VJOSEUOOUSDYKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-{1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl}ethyl]-N-methylpropanamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-{1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl}ethyl]-N-methylpropanamide
• 别名: N-{2-(2,4-difluorophenyl)-1-[1-(2-thienylacetyl)-4-piperidinyl]ethyl}-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.937427
• LogD (pH = 7.4): 3.9374273
• Log P: 3.9374273
• 摩尔折射率: 114.5089 cm^3
• 极化性: 43.58164 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 4.55
• LOG S: -4.17
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6