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

• ChemBase编号: 336910
• 分子式: C31H37FN4O4
• 平均质量: 548.6482832
• 单一同位素质量: 548.2798839
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3c(F)cccc3)CC2)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1F)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C31H37FN4O4/c1-31(2)19-22(12-18-40-31)36-29(38)23-8-5-11-26(27(23)30(36)39)35-13-6-7-21(20-35)28(37)34-16-14-33(15-17-34)25-10-4-3-9-24(25)32/h3-5,8-11,21-22H,6-7,12-20H2,1-2H3
• InChIKey: NYDSODZWARAOGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethyloxan-4-yl)-4-{3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2,2-dimethyloxan-4-yl)-4-{3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(3-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-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): 3.433811
• LogD (pH = 7.4): 3.4338496
• Log P: 3.43385
• 摩尔折射率: 152.7811 cm^3
• 极化性: 56.72931 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -6.61
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4