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

• ChemBase编号: 413340
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c3c(ncc2)cccc3)CC1)CC1OCCC1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CC1CCCO1)N1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C27H28N4O3/c32-26-22-7-3-9-24(25(22)27(33)31(26)18-20-5-4-16-34-20)30-14-12-29(13-15-30)17-19-10-11-28-23-8-2-1-6-21(19)23/h1-3,6-11,20H,4-5,12-18H2
• InChIKey: QKUZNERAXFBOJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 4-[4-(4-quinolinylmethyl)-1-piperazinyl]-2-(tetrahydro-2-furanylmethyl)-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): 0.7477409
• LogD (pH = 7.4): 2.5075295
• Log P: 3.1729794
• 摩尔折射率: 131.4788 cm^3
• 极化性: 50.64815 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.94
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5