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

• ChemBase编号: 632346
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)CC2CCCC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)CC1CCCC1
• InChI: InChI=1S/C25H28N4O3/c30-22(15-18-5-1-2-6-18)28-13-11-27(12-14-28)21-9-3-8-20-23(21)25(32)29(24(20)31)17-19-7-4-10-26-16-19/h3-4,7-10,16,18H,1-2,5-6,11-15,17H2
• InChIKey: FRAHZGGFWZMWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(cyclopentylacetyl)-1-piperazinyl]-2-(3-pyridinylmethyl)-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): 2.3917346
• LogD (pH = 7.4): 2.462491
• Log P: 2.4634926
• 摩尔折射率: 122.5934 cm^3
• 极化性: 45.823185 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -4.77
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5