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

• ChemBase编号: 353914
• 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(cc(cc3)C)C)CC2)CC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)c1ccc(cc1C)C
• InChI: InChI=1S/C35H40N4O5/c1-23-8-10-28(24(2)20-23)37-16-18-38(19-17-37)33(40)26-12-14-36(15-13-26)29-7-5-6-27-32(29)35(42)39(34(27)41)22-25-9-11-30(43-3)31(21-25)44-4/h5-11,20-21,26H,12-19,22H2,1-4H3
• InChIKey: IJPZVAYBFJHUMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethoxyphenyl)methyl]-4-{4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3,4-dimethoxyphenyl)methyl]-4-{4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(3,4-dimethoxybenzyl)-4-(4-{[4-(2,4-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): 4.8976645
• LogD (pH = 7.4): 4.9126816
• Log P: 4.912876
• 摩尔折射率: 172.8076 cm^3
• 极化性: 64.174774 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: 4.41
• LOG S: -7.53
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 5