2-[(2,4-dimethoxyphenyl)methyl]-4-{4-[2-(pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 392850
• 分子式: C33H36N4O5
• 平均质量: 568.66274
• 单一同位素质量: 568.26857027
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2C(c3cnccc3)CCCC2)CC1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C33H36N4O5/c1-41-25-12-11-24(29(19-25)42-2)21-37-32(39)26-8-5-10-28(30(26)33(37)40)35-17-13-22(14-18-35)31(38)36-16-4-3-9-27(36)23-7-6-15-34-20-23/h5-8,10-12,15,19-20,22,27H,3-4,9,13-14,16-18,21H2,1-2H3
• InChIKey: SVQPZEXGIJMLJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,4-dimethoxyphenyl)methyl]-4-{4-[2-(pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2,4-dimethoxyphenyl)methyl]-4-{4-[2-(pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(2,4-dimethoxybenzyl)-4-(4-{[2-(3-pyridinyl)-1-piperidinyl]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): 3.496009
• LogD (pH = 7.4): 3.563773
• Log P: 3.5647275
• 摩尔折射率: 160.4445 cm^3
• 极化性: 60.45022 Å^3
• 极化表面积: 92.28 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: 6
• 质子供体: 0
• Log P: 3.67
• LOG S: -6.47
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 5