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

• ChemBase编号: 820525
• 分子式: C31H35N5O3S
• 平均质量: 557.7063
• 单一同位素质量: 557.24606101
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(c(ccc3)C)C)CC2)CC1)C(c1nccs1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(c1C)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C
• InChI: InChI=1S/C31H35N5O3S/c1-20-6-4-8-25(21(20)2)34-15-17-35(18-16-34)29(37)23-10-13-33(14-11-23)26-9-5-7-24-27(26)31(39)36(30(24)38)22(3)28-32-12-19-40-28/h4-9,12,19,22-23H,10-11,13-18H2,1-3H3
• InChIKey: BRANIVDPGMEWAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-(4-{[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-[1-(1,3-thiazol-2-yl)ethyl]-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): 4.5203085
• LogD (pH = 7.4): 4.5288324
• Log P: 4.528942
• 摩尔折射率: 158.9105 cm^3
• 极化性: 58.77192 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: 3.35
• LOG S: -7.1
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5