2-[(4-methoxyphenyl)methyl]-4-[4-(quinolin-5-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 610782
• 分子式: C30H28N4O3
• 平均质量: 492.56832
• 单一同位素质量: 492.21614078
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c3c(nccc3)ccc2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C30H28N4O3/c1-37-23-12-10-21(11-13-23)19-34-29(35)25-6-3-9-27(28(25)30(34)36)33-17-15-32(16-18-33)20-22-5-2-8-26-24(22)7-4-14-31-26/h2-14H,15-20H2,1H3
• InChIKey: RKXGFDCNTYSDMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-4-[4-(quinolin-5-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-4-[4-(quinolin-5-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-(4-methoxybenzyl)-4-[4-(5-quinolinylmethyl)-1-piperazinyl]-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): 1.8333056
• LogD (pH = 7.4): 3.6004581
• Log P: 4.3211923
• 摩尔折射率: 144.2999 cm^3
• 极化性: 55.438423 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.57
• LOG S: -4.69
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5