4-{4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 429065
• 分子式: C29H27N5O2S
• 平均质量: 509.62198
• 单一同位素质量: 509.18854613
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2nc(ccc2)C)CC1)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C29H27N5O2S/c1-20-7-5-10-22(30-20)17-32-13-15-33(16-14-32)25-12-6-11-23-27(25)29(36)34(28(23)35)18-26-31-24(19-37-26)21-8-3-2-4-9-21/h2-12,19H,13-18H2,1H3
• InChIKey: VDRFODADGQOJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
• 别名: 4-{4-[(6-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-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): 3.061598
• LogD (pH = 7.4): 4.0323234
• Log P: 4.0814133
• 摩尔折射率: 145.1274 cm^3
• 极化性: 55.887295 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.21
• LOG S: -5.79
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6