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

• ChemBase编号: 851676
• 分子式: C31H38N4O5
• 平均质量: 546.65722
• 单一同位素质量: 546.28422034
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(C(=O)c3occc3)CC2)CCC1)C1CCCCCCC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C31H38N4O5/c36-28(32-16-18-33(19-17-32)30(38)26-14-8-20-40-26)22-9-7-15-34(21-22)25-13-6-12-24-27(25)31(39)35(29(24)37)23-10-4-2-1-3-5-11-23/h6,8,12-14,20,22-23H,1-5,7,9-11,15-19,21H2
• InChIKey: MDUVZUFHRGSGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclooctyl-4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-cyclooctyl-4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-cyclooctyl-4-(3-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 极化表面积: 94.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5713747
• LogD (pH = 7.4): 3.571413
• Log P: 3.5714135
• 摩尔折射率: 152.0825 cm^3
• 极化性: 56.789265 Å^3

Provided by Chembridge

• 极化表面积: 94.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 5.53
• LOG S: -5.89