2-(3,4-dimethoxyphenyl)-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: 648332
• 分子式: C35H38N4O5
• 平均质量: 594.70002
• 单一同位素质量: 594.28422034
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(CC2)C/C=C/c2ccccc2)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)N1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C35H38N4O5/c1-43-30-14-13-27(24-31(30)44-2)39-34(41)28-11-6-12-29(32(28)35(39)42)37-18-15-26(16-19-37)33(40)38-22-20-36(21-23-38)17-7-10-25-8-4-3-5-9-25/h3-14,24,26H,15-23H2,1-2H3/b10-7+
• InChIKey: ACWSTGGCNNMCHU-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-4-(4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}piperidin-1-yl)isoindole-1,3-dione
• 别名: 2-(3,4-dimethoxyphenyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.2204144
• LogD (pH = 7.4): 4.2110233
• Log P: 4.2627873
• 摩尔折射率: 172.3229 cm^3
• 极化性: 64.91237 Å^3
• 极化表面积: 82.63 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: 6
• 质子供体: 0
• Log P: 4.5
• LOG S: -6.05
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 6