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

• ChemBase编号: 621013
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C2OCCC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)C1CCCO1
• InChI: InChI=1S/C23H24N4O4/c28-21-17-5-1-6-18(20(17)23(30)27(21)15-16-4-2-8-24-14-16)25-9-11-26(12-10-25)22(29)19-7-3-13-31-19/h1-2,4-6,8,14,19H,3,7,9-13,15H2
• InChIKey: NOEYOOCIOCZKIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• 别名: 2-(3-pyridinylmethyl)-4-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 19.92923
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9778321
• LogD (pH = 7.4): 1.0485882
• Log P: 1.0495898
• 摩尔折射率: 115.1568 cm^3
• 极化性: 42.867733 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.55
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4