4-{4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 732867
• 分子式: C31H32N4O4
• 平均质量: 524.61018
• 单一同位素质量: 524.24235552
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C2(c3ccc(cc3)OC)CCCC2)CC1)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1
• InChI: InChI=1S/C31H32N4O4/c1-39-24-9-7-23(8-10-24)31(13-2-3-14-31)30(38)34-19-17-33(18-20-34)26-6-4-5-25-27(26)29(37)35(28(25)36)21-22-11-15-32-16-12-22/h4-12,15-16H,2-3,13-14,17-21H2,1H3
• InChIKey: NRDQDNFRJIOYPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-1-piperazinyl)-2-(4-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.697593
• LogD (pH = 7.4): 3.8054214
• Log P: 3.807038
• 摩尔折射率: 149.0775 cm^3
• 极化性: 56.08347 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.23
• LOG S: -5.15
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 5