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

• ChemBase编号: 540007
• 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(c3c(OCC)cccc3)CC2)CCC1)CC1OCCC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C31H38N4O5/c1-2-39-27-13-4-3-11-25(27)32-15-17-33(18-16-32)29(36)22-8-6-14-34(20-22)26-12-5-10-24-28(26)31(38)35(30(24)37)21-23-9-7-19-40-23/h3-5,10-13,22-23H,2,6-9,14-21H2,1H3
• InChIKey: MQAWTDYBHHQIEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(2-ethoxyphenyl)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-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-(3-{[4-(2-ethoxyphenyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.2502778
• LogD (pH = 7.4): 3.2505329
• Log P: 3.2505362
• 摩尔折射率: 154.4987 cm^3
• 极化性: 57.728577 Å^3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.86
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 5