3-[2-oxo-2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

• ChemBase编号: 400677
• 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)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)C(=O)CN1C(=O)CSC1=O)C
• InChI: InChI=1S/C19H25N3O3S/c1-13(2)14-5-7-15(8-6-14)20-16-4-3-9-21(10-16)17(23)11-22-18(24)12-26-19(22)25/h5-8,13,16,20H,3-4,9-12H2,1-2H3
• InChIKey: UNSBEPFNJQMFQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 3-(2-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• 别名: 3-(2-{3-[(4-isopropylphenyl)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): 1.9912875
• LogD (pH = 7.4): 2.0485952
• Log P: 2.0493774
• 摩尔折射率: 103.8213 cm^3
• 极化性: 39.49169 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.81
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4