2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide

• ChemBase编号: 598358
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: N1(C(=O)SCC1=O)CC(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(CN1C(=O)CSC1=O)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H25N3O3S/c23-17(13-22-18(24)14-26-19(22)25)20-16-9-5-11-21(12-16)10-4-8-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,20,23)
• InChIKey: ICWFUKSOXDFMFS-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-(3-phenylpropyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• 别名: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-[1-(3-phenylpropyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.177146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2008259
• LogD (pH = 7.4): 0.520695
• Log P: 1.7825407
• 摩尔折射率: 102.4387 cm^3
• 极化性: 39.872852 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.91
• LOG S: -3.5
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7