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

• ChemBase编号: 552384
• 分子式: C28H33FN4O4
• 平均质量: 508.5844232
• 单一同位素质量: 508.24858378
• SMILES: c12C(=O)N(C(=O)c1cccc2N1CC(C(=O)N2CCN(c3ccc(cc3)F)CC2)CCC1)CCCOC
• Canonical SMILES: COCCCN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C28H33FN4O4/c1-37-18-4-13-33-27(35)23-6-2-7-24(25(23)28(33)36)32-12-3-5-20(19-32)26(34)31-16-14-30(15-17-31)22-10-8-21(29)9-11-22/h2,6-11,20H,3-5,12-19H2,1H3
• InChIKey: PLLYYCNRJOPYNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(3-methoxypropyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(3-methoxypropyl)isoindole-1,3-dione
• 别名: 4-(3-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(3-methoxypropyl)-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): 2.7875166
• LogD (pH = 7.4): 2.788484
• Log P: 2.7884965
• 摩尔折射率: 141.1575 cm^3
• 极化性: 51.94477 Å^3
• 极化表面积: 73.4 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -6.1
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6