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

• ChemBase编号: 349729
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCCCC2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C27H31N3O4/c1-34-21-10-8-19(9-11-21)18-30-26(32)22-6-5-7-23(24(22)27(30)33)28-16-12-20(13-17-28)25(31)29-14-3-2-4-15-29/h5-11,20H,2-4,12-18H2,1H3
• InChIKey: VQUHCDNRPMNNBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1557097
• LogD (pH = 7.4): 3.1558297
• Log P: 3.155831
• 摩尔折射率: 131.8554 cm^3
• 极化性: 49.23701 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -5.13
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4