3-{2-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

• ChemBase编号: 337935
• 分子式: C21H20N2O4S
• 平均质量: 396.4595
• 单一同位素质量: 396.11437813
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)C1CCCN(C1)C(=O)CN1C(=O)CSC1=O
• InChI: InChI=1S/C21H20N2O4S/c24-18(12-23-19(25)13-28-21(23)27)22-9-3-6-17(11-22)20(26)16-8-7-14-4-1-2-5-15(14)10-16/h1-2,4-5,7-8,10,17H,3,6,9,11-13H2
• InChIKey: MARFBEVUSVHEKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 3-{2-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione
• 别名: 3-{2-[3-(2-naphthoyl)-1-piperidinyl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.917721
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0370386
• LogD (pH = 7.4): 2.0370386
• Log P: 2.0370386
• 摩尔折射率: 106.6317 cm^3
• 极化性: 42.282585 Å^3
• 极化表面积: 74.76 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: 2.24
• LOG S: -3.62
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4