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

• ChemBase编号: 450962
• 分子式: C26H30N4O6
• 平均质量: 494.5396
• 单一同位素质量: 494.2165347
• SMILES: c12C(=O)N(C(=O)c1cccc2N1CC(C(=O)N2CCN(C(=O)c3occc3)CC2)CCC1)CCOC
• Canonical SMILES: COCCN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C26H30N4O6/c1-35-16-14-30-24(32)19-6-2-7-20(22(19)26(30)34)29-9-3-5-18(17-29)23(31)27-10-12-28(13-11-27)25(33)21-8-4-15-36-21/h2,4,6-8,15,18H,3,5,9-14,16-17H2,1H3
• InChIKey: LMBNWDPJAWQPIX-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-methoxyethyl)-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-methoxyethyl)isoindole-1,3-dione
• 别名: 4-(3-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(2-methoxyethyl)-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): 0.8359911
• LogD (pH = 7.4): 0.8360296
• Log P: 0.83603007
• 摩尔折射率: 132.9098 cm^3
• 极化性: 49.072727 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.38
• 极化表面积: 103.61 Å^2
• 可自由旋转的化学键: 5