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

• ChemBase编号: 330834
• 分子式: C35H40N4O5
• 平均质量: 596.7159
• 单一同位素质量: 596.2998704
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(c(ccc3)C)C)CC2)CC1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C35H40N4O5/c1-23-7-5-9-29(24(23)2)37-17-19-38(20-18-37)33(40)25-13-15-36(16-14-25)30-10-6-8-28-32(30)35(42)39(34(28)41)22-26-11-12-27(43-3)21-31(26)44-4/h5-12,21,25H,13-20,22H2,1-4H3
• InChIKey: WRQHITCRFSBEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,4-dimethoxyphenyl)methyl]-4-{4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2,4-dimethoxyphenyl)methyl]-4-{4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(2,4-dimethoxybenzyl)-4-(4-{[4-(2,3-dimethylphenyl)-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): 4.904403
• LogD (pH = 7.4): 4.912769
• Log P: 4.912876
• 摩尔折射率: 172.8076 cm^3
• 极化性: 64.1742 Å^3
• 极化表面积: 82.63 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: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -7.26
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 5