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

• ChemBase编号: 316912
• 分子式: C29H36N4O4
• 平均质量: 504.62054
• 单一同位素质量: 504.27365565
• SMILES: C1(=O)c2c(C(=O)N1CCOC)cccc2N1CCC(C(=O)N2CCN(c3c(cc(cc3)C)C)CC2)CC1
• Canonical SMILES: COCCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)c1ccc(cc1C)C
• InChI: InChI=1S/C29H36N4O4/c1-20-7-8-24(21(2)19-20)31-13-15-32(16-14-31)27(34)22-9-11-30(12-10-22)25-6-4-5-23-26(25)29(36)33(28(23)35)17-18-37-3/h4-8,19,22H,9-18H2,1-3H3
• InChIKey: MMWOHURZVCJYKH-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-methoxyethyl)-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-methoxyethyl)isoindole-1,3-dione
• 别名: 4-(4-{[4-(2,4-dimethylphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(2-methoxyethyl)-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): 3.4415574
• LogD (pH = 7.4): 3.4565754
• Log P: 3.4567702
• 摩尔折射率: 146.3121 cm^3
• 极化性: 53.928795 Å^3
• 极化表面积: 73.4 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -5.75
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5