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

• ChemBase编号: 820799
• 分子式: C29H30FN5O3S
• 平均质量: 547.6436032
• 单一同位素质量: 547.20533907
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3c(F)cccc3)CC2)CCC1)Cc1nc(cs1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1F)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1scc(n1)C
• InChI: InChI=1S/C29H30FN5O3S/c1-19-18-39-25(31-19)17-35-28(37)21-7-4-10-24(26(21)29(35)38)34-11-5-6-20(16-34)27(36)33-14-12-32(13-15-33)23-9-3-2-8-22(23)30/h2-4,7-10,18,20H,5-6,11-17H2,1H3
• InChIKey: LJKLYBIMAARUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[(4-methyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
• 别名: 4-(3-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-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): 3.3631334
• LogD (pH = 7.4): 3.3633125
• Log P: 3.3633149
• 摩尔折射率: 148.9881 cm^3
• 极化性: 54.879593 Å^3
• 极化表面积: 77.06 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: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -6.39
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5