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

• ChemBase编号: 355376
• 分子式: C31H32N4O3
• 平均质量: 508.61078
• 单一同位素质量: 508.2474409
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C(c2ccccc2)C2CCCC2)CC1)Cc1ccncc1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1Cc1ccncc1)N1CCN(CC1)C(=O)C(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C31H32N4O3/c36-29-25-11-6-12-26(28(25)31(38)35(29)21-22-13-15-32-16-14-22)33-17-19-34(20-18-33)30(37)27(24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,6-8,11-16,24,27H,4-5,9-10,17-21H2
• InChIKey: DAPHGLUPMSESIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-cyclopentyl-2-phenylacetyl)piperazin-1-yl]-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2-cyclopentyl-2-phenylacetyl)piperazin-1-yl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[cyclopentyl(phenyl)acetyl]-1-piperazinyl}-2-(4-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): 4.0308375
• LogD (pH = 7.4): 4.138666
• Log P: 4.1402826
• 摩尔折射率: 147.2629 cm^3
• 极化性: 55.400967 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -6.18
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6