4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(2-methoxy-2-methylpropyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 358215
• 分子式: C28H34N4O6
• 平均质量: 522.59276
• 单一同位素质量: 522.24783483
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(C(=O)c3occc3)CC2)CCC1)CC(OC)(C)C
• Canonical SMILES: COC(CN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCN(CC1)C(=O)c1ccco1)(C)C
• InChI: InChI=1S/C28H34N4O6/c1-28(2,37-3)18-32-25(34)20-8-4-9-21(23(20)27(32)36)31-11-5-7-19(17-31)24(33)29-12-14-30(15-13-29)26(35)22-10-6-16-38-22/h4,6,8-10,16,19H,5,7,11-15,17-18H2,1-3H3
• InChIKey: UNAXVEMNPWFMKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(2-methoxy-2-methylpropyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(2-methoxy-2-methylpropyl)isoindole-1,3-dione
• 别名: 4-(3-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(2-methoxy-2-methylpropyl)-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): 1.5331428
• LogD (pH = 7.4): 1.5331813
• Log P: 1.5331818
• 摩尔折射率: 141.9668 cm^3
• 极化性: 52.732468 Å^3
• 极化表面积: 103.61 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: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.21
• 极化表面积: 103.61 Å^2
• 可自由旋转的化学键: 5