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

• ChemBase编号: 345916
• 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)N2CCN(c3c(OC)cccc3)CC2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C33H36N4O5/c1-41-25-12-10-23(11-13-25)22-37-32(39)26-6-5-8-28(30(26)33(37)40)34-16-14-24(15-17-34)31(38)36-20-18-35(19-21-36)27-7-3-4-9-29(27)42-2/h3-13,24H,14-22H2,1-2H3
• InChIKey: SPQGZZJMHNWNSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-4-{4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-4-{4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(4-methoxybenzyl)-4-(4-{[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• LogD (pH = 5.5): 3.8856828
• LogD (pH = 7.4): 3.886029
• Log P: 3.8860335
• 摩尔折射率: 162.7252 cm^3
• 极化性: 60.649673 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
• 质子受体: 7
• 质子供体: 0

Provided by Chembridge

• Log P: 3.69
• LOG S: -6.07
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0