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

• ChemBase编号: 356607
• 分子式: C28H32N4O6
• 平均质量: 520.57688
• 单一同位素质量: 520.23218476
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(C(=O)c3occc3)CC2)CCC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C28H32N4O6/c33-25(29-11-13-30(14-12-29)27(35)23-9-4-16-38-23)19-5-2-10-31(17-19)22-8-1-7-21-24(22)28(36)32(26(21)34)18-20-6-3-15-37-20/h1,4,7-9,16,19-20H,2-3,5-6,10-15,17-18H2
• InChIKey: BJIMESHFWFGTIM-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-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-(3-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-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): 1.3015556
• LogD (pH = 7.4): 1.3015941
• Log P: 1.3015946
• 摩尔折射率: 140.121 cm^3
• 极化性: 52.01833 Å^3
• 极化表面积: 103.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.17
• 极化表面积: 103.61 Å^2
• 可自由旋转的化学键: 5