4-{4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 625517
• 分子式: C26H22ClFN4O3
• 平均质量: 492.9292832
• 单一同位素质量: 492.13644648
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2c(F)cccc2Cl)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C26H22ClFN4O3/c27-20-4-2-5-21(28)19(20)15-23(33)31-13-11-30(12-14-31)22-6-1-3-18-24(22)26(35)32(25(18)34)16-17-7-9-29-10-8-17/h1-10H,11-16H2
• InChIKey: CWMVCBHDAZYGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(2-chloro-6-fluorophenyl)acetyl]-1-piperazinyl}-2-(4-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -5.48

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.077599
• LogD (pH = 7.4): 3.1854272
• Log P: 3.187044
• 摩尔折射率: 131.1602 cm^3
• 极化性: 48.533787 Å^3
• 极化表面积: 73.82 Å^2