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

• ChemBase编号: 342210
• 分子式: C31H32N4O6
• 平均质量: 556.60898
• 单一同位素质量: 556.23218476
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(C(=O)c3occc3)CC2)CCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C31H32N4O6/c1-40-23-11-9-21(10-12-23)19-35-29(37)24-6-2-7-25(27(24)31(35)39)34-13-3-5-22(20-34)28(36)32-14-16-33(17-15-32)30(38)26-8-4-18-41-26/h2,4,6-12,18,22H,3,5,13-17,19-20H2,1H3
• InChIKey: DNEZAGIZSRKKIW-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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
• 别名: 4-(3-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(4-methoxybenzyl)-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): 2.4497688
• LogD (pH = 7.4): 2.449807
• Log P: 2.4498074
• 摩尔折射率: 152.9421 cm^3
• 极化性: 56.750072 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: 4.16
• LOG S: -4.89
• 极化表面积: 103.61 Å^2
• 可自由旋转的化学键: 5