2-(pyridin-4-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 586785
• 分子式: C24H26N4O3S
• 平均质量: 450.55324
• 单一同位素质量: 450.17256171
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCSCC2)CCC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCSCC1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1
• InChI: InChI=1S/C24H26N4O3S/c29-22(26-11-13-32-14-12-26)18-3-2-10-27(16-18)20-5-1-4-19-21(20)24(31)28(23(19)30)15-17-6-8-25-9-7-17/h1,4-9,18H,2-3,10-16H2
• InChIKey: TVEGIBDEUUFZGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(pyridin-4-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(4-pyridinylmethyl)-4-[3-(4-thiomorpholinylcarbonyl)-1-piperidinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6530474
• LogD (pH = 7.4): 1.7609127
• Log P: 1.7625301
• 摩尔折射率: 126.2994 cm^3
• 极化性: 47.05184 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.06
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4