2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide

• ChemBase编号: 319139
• 分子式: C20H26FN3O3S
• 平均质量: 407.5021432
• 单一同位素质量: 407.16789093
• SMILES: N1(C(=O)SCC1=O)CC(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CN1C(=O)CSC1=O)C
• InChI: InChI=1S/C20H26FN3O3S/c1-22(18(25)13-24-19(26)14-28-20(24)27)12-16-7-10-23(11-8-16)9-6-15-2-4-17(21)5-3-15/h2-5,16H,6-14H2,1H3
• InChIKey: IXOZDBZWGJOSMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• 别名: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.175426
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4649361
• LogD (pH = 7.4): 0.15316802
• Log P: 1.7075478
• 摩尔折射率: 107.9896 cm^3
• 极化性: 41.41019 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.04
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7