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

• ChemBase编号: 662799
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CN1C(=O)CSC1=O
• InChI: InChI=1S/C18H23N3O3S/c1-12-5-6-14(8-13(12)2)19-15-4-3-7-20(9-15)16(22)10-21-17(23)11-25-18(21)24/h5-6,8,15,19H,3-4,7,9-11H2,1-2H3
• InChIKey: YOYNQXSDHMIHMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.12983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7426945
• LogD (pH = 7.4): 1.8299758
• Log P: 1.831211
• 摩尔折射率: 99.7129 cm^3
• 极化性: 37.581734 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -4.47
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4