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

• ChemBase编号: 545800
• 分子式: C20H26ClN3O3S
• 平均质量: 423.95674
• 单一同位素质量: 423.13834039
• SMILES: N1(C(=O)SCC1=O)CC(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CN1C(=O)CSC1=O)C
• InChI: InChI=1S/C20H26ClN3O3S/c1-22(18(25)13-24-19(26)14-28-20(24)27)11-16-3-2-9-23(12-16)10-8-15-4-6-17(21)7-5-15/h4-7,16H,2-3,8-14H2,1H3
• InChIKey: IEYODURHFIAPSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.174984
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0396316
• LogD (pH = 7.4): 0.501905
• Log P: 2.2104473
• 摩尔折射率: 112.4792 cm^3
• 极化性: 43.599045 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: 2.13
• LOG S: -3.45
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7