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

• ChemBase编号: 465504
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)CN1C(=O)CSC1=O)Cc1ccncc1
• InChI: InChI=1S/C18H24N4O3S/c1-2-20(10-14-5-7-19-8-6-14)15-4-3-9-21(11-15)16(23)12-22-17(24)13-26-18(22)25/h5-8,15H,2-4,9-13H2,1H3
• InChIKey: NDUHAXRWMKRDSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.12987
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.475587
• LogD (pH = 7.4): -0.72594374
• Log P: 0.41212234
• 摩尔折射率: 100.5711 cm^3
• 极化性: 39.065563 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -0.92
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5