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

• ChemBase编号: 790891
• 分子式: C35H40N4O4
• 平均质量: 580.7165
• 单一同位素质量: 580.30495578
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(cc(cc3)C)C)CC2)CC1)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)c1ccc(cc1C)C
• InChI: InChI=1S/C35H40N4O4/c1-24-11-12-29(25(2)23-24)37-19-21-38(22-20-37)33(40)27-13-16-36(17-14-27)30-9-6-8-28-32(30)35(42)39(34(28)41)18-15-26-7-4-5-10-31(26)43-3/h4-12,23,27H,13-22H2,1-3H3
• InChIKey: JNBSCRJWWFPADK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[2-(2-methoxyphenyl)ethyl]isoindole-1,3-dione
• 别名: 4-(4-{[4-(2,4-dimethylphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-[2-(2-methoxyphenyl)ethyl]-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): 5.343995
• LogD (pH = 7.4): 5.359014
• Log P: 5.3592086
• 摩尔折射率: 171.0994 cm^3
• 极化性: 63.49188 Å^3
• 极化表面积: 73.4 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: 4
• 质子供体: 0
• Log P: 5.0
• LOG S: -7.99
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6