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

• ChemBase编号: 692130
• 分子式: C30H33N5O3S
• 平均质量: 543.67972
• 单一同位素质量: 543.23041094
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(cc(cc3)C)C)CC2)CC1)Cc1nccs1
• Canonical SMILES: Cc1ccc(c(c1)C)N1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nccs1
• InChI: InChI=1S/C30H33N5O3S/c1-20-6-7-24(21(2)18-20)33-13-15-34(16-14-33)28(36)22-8-11-32(12-9-22)25-5-3-4-23-27(25)30(38)35(29(23)37)19-26-31-10-17-39-26/h3-7,10,17-18,22H,8-9,11-16,19H2,1-2H3
• InChIKey: WOJYTXJBKVUIDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-{[4-(2,4-dimethylphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(1,3-thiazol-2-ylmethyl)-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): 3.9447784
• LogD (pH = 7.4): 3.959981
• Log P: 3.9601781
• 摩尔折射率: 154.4166 cm^3
• 极化性: 56.93421 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: 3.09
• LOG S: -7.12
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5