N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-methylacetamide

• ChemBase编号: 388526
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: N1(C(=O)SCC1=O)CC(=O)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CSC1=O)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O3S/c1-21(18(24)12-23-19(25)13-27-20(23)26)16-7-4-8-22(11-16)17-9-14-5-2-3-6-15(14)10-17/h2-3,5-6,16-17H,4,7-13H2,1H3
• InChIKey: LUHHEYDPMBDSOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-methylacetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-methylacetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.13267
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4947238
• LogD (pH = 7.4): 0.13622601
• Log P: 1.6613036
• 摩尔折射率: 105.7142 cm^3
• 极化性: 40.908947 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.77
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4