4-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 699426
• 分子式: C23H21N5O3S
• 平均质量: 447.50954
• 单一同位素质量: 447.13651056
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2nc(sc2)C)CC1)Cc1ccncc1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1
• InChI: InChI=1S/C23H21N5O3S/c1-15-25-18(14-32-15)22(30)27-11-9-26(10-12-27)19-4-2-3-17-20(19)23(31)28(21(17)29)13-16-5-7-24-8-6-16/h2-8,14H,9-13H2,1H3
• InChIKey: HMKWUTZEEMROQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1-piperazinyl}-2-(4-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5183918
• LogD (pH = 7.4): 1.626223
• Log P: 1.6278398
• 摩尔折射率: 121.3647 cm^3
• 极化性: 44.49147 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -4.56
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4