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

• ChemBase编号: 367978
• 分子式: C31H30F2N4O3
• 平均质量: 544.5917064
• 单一同位素质量: 544.22859728
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3ccc(cc3)F)CC2)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F
• InChI: InChI=1S/C31H30F2N4O3/c32-23-9-11-25(12-10-23)34-14-16-35(17-15-34)29(38)22-5-3-13-36(20-22)27-8-2-7-26-28(27)31(40)37(30(26)39)19-21-4-1-6-24(33)18-21/h1-2,4,6-12,18,22H,3,5,13-17,19-20H2
• InChIKey: QTMGXKMJDUWKFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-{3-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-{3-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(3-fluorobenzyl)-4-(3-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-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): 4.641708
• LogD (pH = 7.4): 4.642675
• Log P: 4.6426873
• 摩尔折射率: 150.0776 cm^3
• 极化性: 54.974518 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.29
• LOG S: -8.69
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5