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

• ChemBase编号: 565825
• 分子式: C30H36N4O4
• 平均质量: 516.63124
• 单一同位素质量: 516.27365565
• SMILES: C1(=O)c2c(C(=O)N1CCOC)cccc2N1CCC(C(=O)N2CCN(CC2)C/C=C/c2ccccc2)CC1
• Canonical SMILES: COCCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C30H36N4O4/c1-38-22-21-34-29(36)25-10-5-11-26(27(25)30(34)37)32-15-12-24(13-16-32)28(35)33-19-17-31(18-20-33)14-6-9-23-7-3-2-4-8-23/h2-11,24H,12-22H2,1H3/b9-6+
• InChIKey: SEZIQLQLKKNZHT-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-4-(4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}piperidin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2-methoxyethyl)-4-(4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}piperidin-1-yl)isoindole-1,3-dione
• 别名: 2-(2-methoxyethyl)-4-[4-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-1-piperidinyl]-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): 1.830752
• LogD (pH = 7.4): 2.8214307
• Log P: 2.873196
• 摩尔折射率: 150.6624 cm^3
• 极化性: 56.131794 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.57
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 7